Tag: M.W=0-100

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 4-Aminopyrimidine(SMILESS: C1=CN=CN=C1N,cas:591-54-8) is researched.Electric Literature of C6H7NO3. The article 《Synthesis of Dipeptide, Amide, and Ester without Racemization by Oxalyl Chloride and Catalytic Triphenylphosphine Oxide》 in relation to this compound, is published in Organic Letters. Let’s take a look at the latest research on this compound (cas:591-54-8).

An efficient triphenylphosphine oxide-catalyzed amidation and esterification for the rapid synthesis of a series of dipeptides ((2S,2S)/(2S,2R))-RNHCH(R1)C(O)N(R2)CH(C(O)OR3)R4 [R = (tert-butoxy)carbonyl, (9H-fluoren-9-ylmethoxy)carbonyl, (benzyloxy)carbonyl; R1 = Me, Bn, [(acetamidomethyl)sulfanyl]methyl, (tert-butoxy)methyl, etc.; R2 = H; R3 = Me, t-Bu; R4 = 2-methylpropyl, propan-2-yl, Bn; R2R4 = -(CH2)3-], amides (S)-R5N(R6)C(O)C(R7)(CH3)C6H5 (R5 = 2-methylpropyl, 3,4-dicyanophenyl, pyridin-4-yl, 1-(tert-butoxy)-1-oxo-3-phenylpropan-2-yl, etc.; R6 = H; R5R6 = -(CH2)2N(Boc)(CH2)2-; R7 = H, Me) and esters (S)-(Fmoc)NHCH(R1)C(O)OR8 (R1 = Me, Bn; R8 = Me, Ph, cyclohexyl, etc.) is described. This reaction is applicable to challenging couplings of hindered carboxylic acids (S)-RNHCH(R1)C(O)OH, C6H5C(CH3)(R7)C(O)OH, and (S)-(Fmoc)NHCH(R1)C(O)OH with weakly nucleophilic amines ((S)/(R))-NH(R2)CH(C(O)OR3)R4, R5NH(R6) or alcs., R8OH giving the products in good yields (67-90%) without racemization. This system employs the highly reactive intermediate Ph3PCl2 as the activator of the carboxylate in a catalytic manner and drives the reaction to completion in a short reaction time (less than 10 min).

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Reference:
Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

Electric Literature of C4H5N3. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 4-Aminopyrimidine, is researched, Molecular C4H5N3, CAS is 591-54-8, about C-N Coupling of DNA-Conjugated (Hetero)aryl Bromides and Chlorides for DNA-Encoded Chemical Library Synthesis. Author is Chen, Ying-Chu; Faver, John C.; Ku, Angela F.; Miklossy, Gabriella; Riehle, Kevin; Bohren, Kurt M.; Ucisik, Melek N.; Matzuk, Martin M.; Yu, Zhifeng; Simmons, Nicholas.

DNA-encoded chem. library (DECL) screens are a rapid and economical tool to identify chem. starting points for drug discovery. As a robust transformation for drug discovery, palladium-catalyzed C-N coupling is a valuable synthetic method for the construction of DECL chem. matter; however, currently disclosed methods have only been demonstrated on DNA-attached (hetero)aromatic iodide and bromide electrophiles. We developed conditions utilizing an N-heterocyclic carbene-palladium catalyst that extends this reaction to the coupling of DNA-conjugated (hetero)aromatic chlorides with (hetero)aromatic and select aliphatic amine nucleophiles. In addition, we evaluated steric and electronic effects within this catalyst series, carried out a large substrate scope study on two representative (hetero)aryl bromides, and applied this newly developed method within the construction of a 63 million-membered DECL.

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Reference:
Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 591-54-8, is researched, SMILESS is C1=CN=CN=C1N, Molecular C4H5N3Journal, Energy Conversion and Management called Effects of demineralization on the composition of microalgae pyrolysis volatiles in py-GC-MS, Author is Niu, Qi; Ghysels, Stef; Wu, Nannan; Rousseau, Diederik P. L.; Pieters, Jan; Prins, Wolter; Ronsse, Frederik, the main research direction is inorganic element microalgae pyrolysis volatile demineralization Nannochloropsis gaditana.Quality Control of 4-Aminopyrimidine.

This study compared the volatiles distribution in anal. scale pyrolysis (py-GC-MS) of Nannochloropsis gaditana (marine microalgae) and Scenedesmus almeriensis (freshwater microalgae) and their demineralized counterparts. The role of inorganic elements and their removal via ultrasonic treatment, water washing and (in)organic acid leaching were elucidated. Principal component anal. (PCA) and gray relational anal. were applied to analyze the pyrolysis volatiles distribution and demonstrate the influence of inorganic elements in pyrolysis, resp. Demineralization affects (breaks down) the chem. structure of carbohydrates, followed by (to a lesser extent) proteins and lipids. Acid leaching promoted hydrolysis and suppressed the catalytic effect associated to inorganic elements in subsequent pyrolysis, compared to ultrasonic treatment and water washing. Elements like K and Na had a larger catalytic influence on microalgae pyrolysis than Ca and Mg. The composition and pyrolytic formation mechanism of major product groups at 500°C were studied, including anhydrosugars, phenolics, furans, carboxylic acids, alcs., aliphatic hydrocarbons, aromatic hydrocarbons, N-heterocyclic compounds, nitriles and amides. The results indicate that demineralization shows pos. effects on fast pyrolysis of microalgae: (1) by disrupting the cell wall and releasing the lipids and cellular contents. Based on the py-GC-MS peak area normalized to sample mass, the relative contribution of hydrocarbons in the pyrolysis vapors increased from 25.5% (NG: Nannochloropsis gaditana) to 32.1% (NG-HCl: Nannochloropsis gaditana, HCl treated), and from 16.1% (SA: Scenedesmus almeriensis) to 22.4% (SA-HCl: Scenedesmus almeriensis, HCl treated); (2) by decreasing the relative yields in O-containing compounds resulting from the suppressed catalytic effects of alkali and alk. earth metals (53.3% (NG) to 37.1% (NG-HCl), 57.5% (SA) to 47.8% (SA-HCl)) that would otherwise have been present in non-demineralized microalgae feedstock. The effects of demineralization on the denitrogenation of pyrolysis vapors were not that obvious. Suggestions for potential full scale applications have been proposed.

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Reference:
Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

Safety of 4-Aminopyrimidine. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 4-Aminopyrimidine, is researched, Molecular C4H5N3, CAS is 591-54-8, about Scaffold and Parasite Hopping: Discovery of New Protozoal Proliferation Inhibitors. Author is Singh, Baljinder; Bernatchez, Jean A.; McCall, Laura-Isobel; Calvet, Claudia M.; Ackermann, Jasmin; Souza, Julia M.; Thomas, Diane; Silva, Everton M.; Bachovchin, Kelly A.; Klug, Dana M.; Jalani, Hitesh B.; Bag, Seema; Buskes, Melissa J.; Leed, Susan E.; Roncal, Norma E.; Penn, Erica C.; Erath, Jessey; Rodriguez, Ana; Sciotti, Richard J.; Campbell, Robert F.; McKerrow, James; Siqueira-Neto, Jair L.; Ferrins, Lori; Pollastri, Michael P..

Utilizing a target repurposing and parasite-hopping approach, we tested a previously reported library of compounds that were active against Trypanosoma brucei, plus 31 new compounds, against a variety of protozoan parasites including Trypanosoma cruzi, Leishmania major, Leishmania donovani, and Plasmodium falciparum. This led to the discovery of several compounds with submicromolar activities and improved physicochem. properties that are early leads toward the development of chemotherapeutic agents against kinetoplastid diseases and malaria.

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Reference:
Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

Application of 591-54-8. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 4-Aminopyrimidine, is researched, Molecular C4H5N3, CAS is 591-54-8, about Synthesis and evaluation of 2’H-spiro[cyclohexane-1,3′-imidazo[1,5-a]pyridine]-1′,5′-dione derivatives as Mnk inhibitors.

A series of 2’H-spiro[cyclohexane-1,3′-imidazo[1,5-a]pyridine]-1′,5′-dione derivatives I (R = pyridin-4-yl, pyrimidin-4-yl, oxazol-2-yl, etc.) is presented as Mnk inhibitors. Some of them showed sub-micromolar to low nanomolar inhibitory activities against Mnk1/2 with a high level of selectivity for both kinases over CDKs. Biochem. assays revealed that compounds I (R = pyridin-4-yl, pyrimidin-4-yl) are non-ATP-competitive inhibitors of Mnks. Lead compound I (R = pyrimidin-4-yl) demonstrated a high selectivity for Mnk1/2 over a selection of 51 kinases, and displayed anti-proliferative activities against a panel of cancer cell lines. However, this compound in combination with our inhouse CDK4/6 inhibitor 83 did not show a synergistic effect in A2780 ovarian cancer cells, suggesting that caution be exercised in the selection of an agent to be combined with an Mnk inhibitor.

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Reference:
Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Ahmed Al-Hadhrami, Nahlah; Ladwig, Angelique; Rahman, Adeyemi; Rozas, Isabel; Paul G. Malthouse, J.; Evans, Paul researched the compound: 4-Aminopyrimidine( cas:591-54-8 ).Recommanded Product: 4-Aminopyrimidine.They published the article 《Synthesis of 2-guanidinyl pyridines and their trypsin inhibition and docking》 about this compound( cas:591-54-8 ) in Bioorganic & Medicinal Chemistry. Keywords: guanidinylpyridine synthesis trypsin inhibition docking; safety allergic reaction aminomethoxymethylnicotinamide; Enzymology; Halogen bonding; Hydrogen bonding; Inhibitor; Molecular docking; Pyridin-2-yl guanidine; Serine protease. We’ll tell you more about this compound (cas:591-54-8).

A range of guanidine-based pyridines, and related compounds, have been prepared (19 examples). These compounds were evaluated in relation to their competitive inhibition of bovine pancreatic trypsin. Results demonstrate that compounds in which the guanidinyl substituent can form an intramol. hydrogen bond (IMHB) with the pyridinyl nitrogen atom are better trypsin inhibitors than their counterparts that are unable to form an IMHB. Among the compounds 6a-p, examples containing a 5-halo substituent were, generally, found to be better trypsin inhibitors. This trend was inversely related to electronegativity, thus, 1-(5-iodopyridin-2-yl)guanidinium ion 6e (I.TFA) (Ki = 0.0151 mM) was the optimum inhibitor in the 5-halo series. Amongst the isomeric Me substituted compounds, 1-(3-methylpyridin-2-yl)guanidinium ion 6h (II.TFA) demonstrated optimum levels of trypsin inhibition (Ki = 0.0140 mM). In order to rationalize the measured enzyme inhibition, selected compounds were docked with bovine and human trypsin with a view to understanding active site occupancy and taken together with the Ki values the order of inhibitory ability suggests that the 5-halo 2-guanidinyl pyridine inhibitors form a halogen bond with the catalytically active serine hydroxy group. Safety: severe allergic reactions have been reported with 6-amino-N-methoxy-N-methylnicotinamide.

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Reference:
Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

Synthetic Route of C4H5N3. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 4-Aminopyrimidine, is researched, Molecular C4H5N3, CAS is 591-54-8, about Synthetic Strategies of Pyrimidine-Based Scaffolds as Aurora Kinase and Polo-like Kinase Inhibitors. Author is Jadhav, Mrunal; Sankhe, Kaksha; Bhandare, Richie R.; Edis, Zehra; Bloukh, Samir Haj; Khan, Tabassum Asif.

A review. Small mols. containing heterocyclic moieties have attracted considerable interest for designing new antitumor agents. Of these, the pyrimidine ring system is found in multitude of drug structures, and being the building unit of DNA and RNA makes it an attractive scaffold for the design and development of anticancer drugs. Currently, 22 pyrimidine-containing entities are approved for clin. use as anticancer drugs by the FDA. An exhaustive literature search indicates several publications and more than 59 patents from the year 2009 onwards on pyrimidine derivatives exhibiting potent antiproliferative activity. These pyrimidine derivatives exert their activity via diverse mechanisms, one of them being inhibition of protein kinases. Aurora kinase (AURK) and polo-like kinase (PLK) are protein kinases involved in the regulation of the cell cycle. Within the numerous pyrimidine-based small mols. developed as anticancer agents, this review focuses on the pyrimidine fused heterocyclic compounds modulating the AURK and PLK proteins in different phases of clin. trials as anticancer agents. This article aims to provide a comprehensive overview of synthetic strategies for the preparation of pyrimidine derivatives and their associated biol. activity on AURK/PLK. It will also present an overview of the synthesis of the heterocyclic-2-aminopyrimidine, 4-aminopyrimidine and 2,4-diaminopyrimidine scaffolds, and one of the pharmacophores in AURK/PLK inhibitors is described systematically.

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Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

Singh, Baljinder; Diaz-Gonzalez, Rosario; Ceballos-Perez, Gloria; Rojas-Barros, Domingo I.; Gunaganti, Naresh; Gillingwater, Kirsten; Martinez-Martinez, Maria Santos; Manzano, Pilar; Navarro, Miguel; Pollastri, Michael P. published an article about the compound: 4-Aminopyrimidine( cas:591-54-8,SMILESS:C1=CN=CN=C1N ).Formula: C4H5N3. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:591-54-8) through the article.

Human African trypanosomiasis (HAT), or sleeping sickness, is caused by the protozoan parasite Trypanosoma brucei and transmitted through the bite of infected tsetse flies. The disease is considered fatal if left untreated. To identify new chemotypes against Trypanosoma brucei, previously we identified 797 potent kinase-targeting inhibitors grouped into 59 clusters plus 53 singleton compounds with at least 100-fold selectivity over HepG2 cells. From this set of hits, a cluster of diaminopurine-derived compounds was identified. Herein, we report our medicinal chem. investigation involving the exploration of structure-activity and structure-property relationships around one of the high-throughput screening (HTS) hits, N2-(thiophen-3-yl)-N6-(2,2,2-trifluoroethyl)-9H-purine-2,6-diamine (1, NEU-1106). This work led to the identification of a potent lead compound (4aa, NEU-4854) with improved in vitro absorption, distribution, metabolism, and excretion (ADME) properties, which was progressed into proof-of-concept translation of in vitro antiparasitic activity to in vivo efficacy.

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Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

COA of Formula: C4H5N3. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 4-Aminopyrimidine, is researched, Molecular C4H5N3, CAS is 591-54-8, about Discovery, synthesis and optimization of an N-alkoxy indolylacetamide against HIV-1 carrying NNRTI-resistant mutations from the Isatis indigotica root. Author is Xu, Chengbo; Xin, Yijing; Chen, Minghua; Ba, Mingyu; Guo, Qinglan; Zhu, Chenggen; Guo, Ying; Shi, Jiangong.

From an aqueous decoction of the traditional Chinese medicine “”ban lan gen”” (the Isatis indigotica root), an antiviral natural product I [R1 = Me; R2 = 2-CO2Me; n = 1] was isolated as an NNRTI (non-nucleoside reverse transcriptase inhibitor) (EC50 = 3.40μM). Its novel structure was determined as Me (1-methoxy-1H-indol-3-yl)acetamidobenzoate I [R1 = Me; R2 = 2-CO2Me; n = 1] by spectroscopic data and confirmed by single crystal X-ray diffraction. Through synthesis and structure-activity relationship (SAR) investigation of compound I [R1 = Me; R2 = 2-CO2Me; n = 1] and 57 new derivatives I [R1 = Me, n-Pr, Bn, etc.; R2 = Ph, 2-ClC6H4, 2-pyridyl, etc.; n = 1,2,3] (24 with EC50 values of 0.06-8.55μM), two optimized derivatives I [R1 = n-Pr, n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] (EC50: 0.06μM and 0.06μM) having activity comparable to that of NVP (EC50 = 0.03μM) were obtained. Further evaluation verified that compounds I [R1 = n-Pr, n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] were RT DNA polymerase inhibitors and exhibited better activities and drug resistance folds compared to NVP against seven NNRTI-resistant strains carrying different mutations. Especially, compound I [R1 = n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] (EC50 = 0.43μM) was more active to the L100I/K103N double-mutant strain as compared to both NVP (EC50 = 0.76μM) and EFV (EC50 = 1.08μM). The mol. docking demonstrated a possible binding pattern between compound I [R1 = n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] and RT and revealed activity mechanism of compound I [R1 = n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] against the NNRTI-resistant strains.

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Reference:
Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 4-Aminopyrimidine, is researched, Molecular C4H5N3, CAS is 591-54-8, about Synthesis of 2-guanidinyl pyridines and their trypsin inhibition and docking, the main research direction is guanidinylpyridine synthesis trypsin inhibition docking; safety allergic reaction aminomethoxymethylnicotinamide; Enzymology; Halogen bonding; Hydrogen bonding; Inhibitor; Molecular docking; Pyridin-2-yl guanidine; Serine protease.Name: 4-Aminopyrimidine.

A range of guanidine-based pyridines, and related compounds, have been prepared (19 examples). These compounds were evaluated in relation to their competitive inhibition of bovine pancreatic trypsin. Results demonstrate that compounds in which the guanidinyl substituent can form an intramol. hydrogen bond (IMHB) with the pyridinyl nitrogen atom are better trypsin inhibitors than their counterparts that are unable to form an IMHB. Among the compounds 6a-p, examples containing a 5-halo substituent were, generally, found to be better trypsin inhibitors. This trend was inversely related to electronegativity, thus, 1-(5-iodopyridin-2-yl)guanidinium ion 6e (I.TFA) (Ki = 0.0151 mM) was the optimum inhibitor in the 5-halo series. Amongst the isomeric Me substituted compounds, 1-(3-methylpyridin-2-yl)guanidinium ion 6h (II.TFA) demonstrated optimum levels of trypsin inhibition (Ki = 0.0140 mM). In order to rationalize the measured enzyme inhibition, selected compounds were docked with bovine and human trypsin with a view to understanding active site occupancy and taken together with the Ki values the order of inhibitory ability suggests that the 5-halo 2-guanidinyl pyridine inhibitors form a halogen bond with the catalytically active serine hydroxy group. Safety: severe allergic reactions have been reported with 6-amino-N-methoxy-N-methylnicotinamide.

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Reference:
Pyrazine – Wikipedia,
Pyrazine | C4H4N2 – PubChem