C162H169Cl2F8N41O7S2 — CID 159148121
8-cyclopentyl-6-[2-(difluoromethyl)-4-(1-methylimidazol-2-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclopentyl-2-pyridinyl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-3-yl)phenyl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[1-(3-methyltriazol-4-yl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-methyl-6-(1-methylpyrrolidin-3-yl)-3-pyridinyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;hydrofluoride (PubChem CID 159148121) has the molecular formula C162H169Cl2F8N41O7S2 and a molecular weight of 3089.44 g/mol. Its IUPAC name is 8-cyclopentyl-6-[2-(difluoromethyl)-4-(1-methylimidazol-2-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclopentyl-2-pyridinyl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-3-yl)phenyl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[1-(3-methyltriazol-4-yl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-methyl-6-(1-methylpyrrolidin-3-yl)-3-pyridinyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;hydrofluoride.
| Compound Name | 8-cyclopentyl-6-[2-(difluoromethyl)-4-(1-methylimidazol-2-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclopentyl-2-pyridinyl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-3-yl)phenyl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[1-(3-methyltriazol-4-yl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-methyl-6-(1-methylpyrrolidin-3-yl)-3-pyridinyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;hydrofluoride |
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| PubChem CID | 159148121 |
| Molecular Formula | C162H169Cl2F8N41O7S2 |
| Molecular Weight | 3089.44 g/mol |
| Exact Mass | 3086.28 |
| IUPAC Name | 8-cyclopentyl-6-[2-(difluoromethyl)-4-(1-methylimidazol-2-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclopentyl-2-pyridinyl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-3-yl)phenyl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[1-(3-methyltriazol-4-yl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-methyl-6-(1-methylpyrrolidin-3-yl)-3-pyridinyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;hydrofluoride |
| SMILES | CN(C)CCn1c(=O)c(-c2nccn2-c2cnnn2C)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5ccc(C6CCCC6)cn5)c(=O)n(-c5nccs5)c4n3)cc2)CC1.CN1CCC(Oc2ccc(Nc3ncc4cc(-c5ccc(-c6nccn6C)cc5C(F)F)c(=O)n(C5CCCC5)c4n3)cc2)C1.Cc1cc(C2CCN(C)C2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cn1ccc(-c2cc(Cl)c(-c3cc4cnc(Nc5ccc(C6CNCCS6)cc5)nc4n(C4CCOC4)c3=O)c(Cl)c2)c1.F |
| InChI | InChI=1S/C37H38F4N8O.C34H35F2N7O2.C32H30Cl2N6O2S.C32H34N8OS.C27H31FN12O.FH/c1-22-14-32(25-10-12-47(3)20-25)43-19-29(22)28-15-26-18-44-36(45-27-8-9-33(31(38)16-27)48-13-11-42-17-23(48)2)46-34(26)49(35(28)50)21-24-6-4-5-7-30(24)37(39,40)41;1-41-15-13-26(20-41)45-25-10-8-23(9-11-25)39-34-38-19-22-18-29(33(44)43(32(22)40-34)24-5-3-4-6-24)27-12-7-21(17-28(27)30(35)36)31-37-14-16-42(31)2;1-39-9-6-20(17-39)21-13-26(33)29(27(34)14-21)25-12-22-15-36-32(38-30(22)40(31(25)41)24-7-10-42-18-24)37-23-4-2-19(3-5-23)28-16-35-8-11-43-28;1-39-15-12-26(13-16-39)36-24-7-9-25(10-8-24)37-31-35-20-23-18-27(28-11-6-22(19-34-28)21-4-2-3-5-21)30(41)40(29(23)38-31)32-33-14-17-42-32;1-36(2)12-13-40-24-18(14-20(26(40)41)25-30-8-11-39(25)23-17-32-35-37(23)3)16-31-27(34-24)33-19-4-5-22(21(28)15-19)38-9-6-29-7-10-38;/h4-9,14-16,18-19,23,25,42H,10-13,17,20-21H2,1-3H3,(H,44,45,46);7-12,14,16-19,24,26,30H,3-6,13,15,20H2,1-2H3,(H,38,39,40);2-6,9,12-15,17,24,28,35H,7-8,10-11,16,18H2,1H3,(H,36,37,38);6-11,14,17-21,26,36H,2-5,12-13,15-16H2,1H3,(H,35,37,38);4-5,8,11,14-17,29H,6-7,9-10,12-13H2,1-3H3,(H,31,33,34);1H |
| InChIKey | KIYCCNPUTJKRIP-UHFFFAOYSA-N |
| XLogP | 27.91 |
| TPSA | 495.02 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3089.44 |
| LogP ≤ 5 | 27.91 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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