C198H202F4N48O13S — CID 158024115
8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-(3-methyl-5-pyrazin-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxolan-3-yl)pyrimidin-5-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-pyridin-2-ylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-(1-methylsulfinylpiperidin-4-yl)-2-(4-piperidin-3-yloxyanilino)-6-(5-pyridin-4-yl-1H-imidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrate (PubChem CID 158024115) has the molecular formula C198H202F4N48O13S and a molecular weight of 3570.18 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-(3-methyl-5-pyrazin-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxolan-3-yl)pyrimidin-5-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-pyridin-2-ylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-(1-methylsulfinylpiperidin-4-yl)-2-(4-piperidin-3-yloxyanilino)-6-(5-pyridin-4-yl-1H-imidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrate.
| Compound Name | 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-(3-methyl-5-pyrazin-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxolan-3-yl)pyrimidin-5-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-pyridin-2-ylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-(1-methylsulfinylpiperidin-4-yl)-2-(4-piperidin-3-yloxyanilino)-6-(5-pyridin-4-yl-1H-imidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrate |
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| PubChem CID | 158024115 |
| Molecular Formula | C198H202F4N48O13S |
| Molecular Weight | 3570.18 g/mol |
| Exact Mass | 3567.63 |
| IUPAC Name | 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-(3-methyl-5-pyrazin-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxolan-3-yl)pyrimidin-5-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-pyridin-2-ylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-(1-methylsulfinylpiperidin-4-yl)-2-(4-piperidin-3-yloxyanilino)-6-(5-pyridin-4-yl-1H-imidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrate |
| SMILES | CN1CCN(c2ccc(Nc3ncc4cc(-c5cnc(C6CCOC6)nc5)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1.CS(=O)N1CCC(n2c(=O)c(-c3ncc(-c4ccncc4)[nH]3)cc3cnc(Nc4ccc(OC5CCCNC5)cc4)nc32)CC1.Cc1cc(-c2ccccn2)ccc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(C(C)C)c1=O.Cc1cc(-c2cnccn2)cnc1-c1cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc2n(CC2CC2)c1=O.Cc1nc(-c2ccncc2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(C2CCOC2)c1=O.Cc1nc(-c2cnn(C)c2)ncc1-c1cc2cnc(Nc3ccc(CC4CCN(C)CC4)cc3)nc2n(-c2ccccc2)c1=O.O |
| InChI | InChI=1S/C35H35N9O.C34H33F3N8O2.C33H34N6O2.C32H31FN8O2.C32H35N9O3S.C32H32N8O2.H2O/c1-23-31(21-36-32(39-23)27-20-38-43(3)22-27)30-18-26-19-37-35(41-33(26)44(34(30)45)29-7-5-4-6-8-29)40-28-11-9-24(10-12-28)17-25-13-15-42(2)16-14-25;1-43-11-13-44(14-12-43)27-8-6-26(7-9-27)41-33-40-17-24-16-28(25-18-38-30(39-19-25)23-10-15-47-21-23)32(46)45(31(24)42-33)20-22-4-2-3-5-29(22)34(35,36)37;1-21(2)39-31-24(18-29(32(39)40)28-13-8-23(17-22(28)3)30-7-5-6-15-34-30)19-35-33(37-31)36-25-9-11-26(12-10-25)41-27-14-16-38(4)20-27;1-20-25(3-4-28(37-20)21-6-9-34-10-7-21)26-16-22-18-36-32(39-30(22)41(31(26)42)24-8-15-43-19-24)38-23-2-5-29(27(33)17-23)40-13-11-35-12-14-40;1-45(43)40-15-10-24(11-16-40)41-30-22(17-27(31(41)42)29-35-20-28(38-29)21-8-13-33-14-9-21)18-36-32(39-30)37-23-4-6-25(7-5-23)44-26-3-2-12-34-19-26;1-20-13-23(27-17-33-9-10-34-27)15-35-29(20)26-14-24-16-36-32(38-30(24)40(31(26)41)18-21-3-4-21)37-25-7-5-22(6-8-25)28-19-39(2)11-12-42-28;/h4-12,18-22,25H,13-17H2,1-3H3,(H,37,40,41);2-9,16-19,23H,10-15,20-21H2,1H3,(H,40,41,42);5-13,15,17-19,21,27H,14,16,20H2,1-4H3,(H,35,36,37);2-7,9-10,16-18,24,35H,8,11-15,19H2,1H3,(H,36,38,39);4-9,13-14,17-18,20,24,26,34H,2-3,10-12,15-16,19H2,1H3,(H,35,38)(H,36,37,39);5-10,13-17,21,28H,3-4,11-12,18-19H2,1-2H3,(H,36,37,38);1H2 |
| InChIKey | GOINFJRRPZSTNY-UHFFFAOYSA-N |
| XLogP | 29.60 |
| TPSA | 688.61 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 264 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3570.18 |
| LogP ≤ 5 | 29.60 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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