C157H155ClN42O10S — CID 158210056
6-[[6-(4-acetylpyrazol-1-yl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-8-methyl-2,7-naphthyridin-1-one;1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide;sulfane (PubChem CID 158210056) has the molecular formula C157H155ClN42O10S and a molecular weight of 2857.77 g/mol. Its IUPAC name is 6-[[6-(4-acetylpyrazol-1-yl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-8-methyl-2,7-naphthyridin-1-one;1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide;sulfane.
| Compound Name | 6-[[6-(4-acetylpyrazol-1-yl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-8-methyl-2,7-naphthyridin-1-one;1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide;sulfane |
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| PubChem CID | 158210056 |
| Molecular Formula | C157H155ClN42O10S |
| Molecular Weight | 2857.77 g/mol |
| Exact Mass | 2855.23 |
| IUPAC Name | 6-[[6-(4-acetylpyrazol-1-yl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-8-methyl-2,7-naphthyridin-1-one;1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;N-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]prop-2-enamide;sulfane |
| SMILES | C=C1COc2ccc(CNC(=O)c3cc(-n4cc(-c5ccc(C)cc5)cn4)ncn3)cc2C1.C=CC(=O)Nc1cc(-n2cc(-c3ccc4c(c3)CC/C4=N\C)c(-c3ccncc3)n2)ccn1.CC(=O)c1cnn(-c2cc(Nc3cc4ccn(CCO)c(=O)c4c(C)n3)ncn2)c1.CC(Nc1cccc(-n2cc(N3CC4CC3CN4)cn2)c1)c1ccccc1.CCc1c(C(C)=O)cnn1-c1cc(Cl)nc(NCc2ccc(C)cc2)n1.CCc1cnn(-c2ccncc2NC(=O)c2ccnc(N3Cc4cc(C)c(C)cc4C3)n2)c1.Cc1cnn(-c2cc(Nc3cc4ccn(CCO)c(=O)c4c(C)n3)ncn2)c1.S |
| InChI | InChI=1S/C26H22N6O.C26H23N5O2.C25H25N7O.C22H25N5.C20H19N7O3.C19H20ClN5O.C19H19N7O2.H2S/c1-3-25(33)30-24-15-20(10-13-29-24)32-16-22(26(31-32)17-8-11-28-12-9-17)19-4-6-21-18(14-19)5-7-23(21)27-2;1-17-3-6-20(7-4-17)22-13-30-31(14-22)25-11-23(28-16-29-25)26(32)27-12-19-5-8-24-21(10-19)9-18(2)15-33-24;1-4-18-11-28-32(13-18)23-6-7-26-12-22(23)29-24(33)21-5-8-27-25(30-21)31-14-19-9-16(2)17(3)10-20(19)15-31;1-16(17-6-3-2-4-7-17)25-18-8-5-9-20(10-18)27-15-22(13-24-27)26-14-19-11-21(26)12-23-19;1-12-19-14(3-4-26(5-6-28)20(19)30)7-17(24-12)25-16-8-18(22-11-21-16)27-10-15(9-23-27)13(2)29;1-4-16-15(13(3)26)11-22-25(16)18-9-17(20)23-19(24-18)21-10-14-7-5-12(2)6-8-14;1-12-9-22-26(10-12)17-8-15(20-11-21-17)24-16-7-14-3-4-25(5-6-27)19(28)18(14)13(2)23-16;/h3-4,6,8-16H,1,5,7H2,2H3,(H,29,30,33);3-8,10-11,13-14,16H,2,9,12,15H2,1H3,(H,27,32);5-13H,4,14-15H2,1-3H3,(H,29,33);2-10,13,15-16,19,21,23,25H,11-12,14H2,1H3;3-4,7-11,28H,5-6H2,1-2H3,(H,21,22,24,25);5-9,11H,4,10H2,1-3H3,(H,21,23,24);3-4,7-11,27H,5-6H2,1-2H3,(H,20,21,23,24);1H2/b27-23+;;;;;;; |
| InChIKey | GBYSVVHKJUPYCC-WBXZBELDSA-N |
| XLogP | 23.61 |
| TPSA | 612.21 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2857.77 |
| LogP ≤ 5 | 23.61 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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