C165H183Cl4F3N38O7S2 — CID 158611628
6-[3-chloro-5-(1H-pyrrol-3-yl)-2-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrolidin-2-yl)cyclohexyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(6-methylpiperidin-3-yl)amino]anilino]-8-(oxolan-3-yl)-6-[4-(1,3-thiazol-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(1-methylpyrrolidin-3-yl)imidazol-2-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158611628) has the molecular formula C165H183Cl4F3N38O7S2 and a molecular weight of 3073.48 g/mol. Its IUPAC name is 6-[3-chloro-5-(1H-pyrrol-3-yl)-2-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrolidin-2-yl)cyclohexyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(6-methylpiperidin-3-yl)amino]anilino]-8-(oxolan-3-yl)-6-[4-(1,3-thiazol-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(1-methylpyrrolidin-3-yl)imidazol-2-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one.
| Compound Name | 6-[3-chloro-5-(1H-pyrrol-3-yl)-2-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrolidin-2-yl)cyclohexyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(6-methylpiperidin-3-yl)amino]anilino]-8-(oxolan-3-yl)-6-[4-(1,3-thiazol-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(1-methylpyrrolidin-3-yl)imidazol-2-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 158611628 |
| Molecular Formula | C165H183Cl4F3N38O7S2 |
| Molecular Weight | 3073.48 g/mol |
| Exact Mass | 3069.33 |
| IUPAC Name | 6-[3-chloro-5-(1H-pyrrol-3-yl)-2-pyridinyl]-8-cyclopentyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrolidin-2-yl)cyclohexyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(6-methylpiperidin-3-yl)amino]anilino]-8-(oxolan-3-yl)-6-[4-(1,3-thiazol-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[1-(1-methylpyrrolidin-3-yl)imidazol-2-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one |
| SMILES | CC1CCC(Nc2ccc(Nc3ncc4cc(-c5ccc(-c6cscn6)cc5C(F)(F)F)c(=O)n(C5CCOC5)c4n3)cc2)CN1.CN(C)CCn1c(=O)c(C2C(Cl)CC(C3CCCN3C)CC2Cl)cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc21.CN(c1ccc(Nc2ncc3cc(-c4ncc(-c5ccsc5)cc4Cl)c(=O)n(CC4CC4)c3n2)cc1)C1CCNCC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(-c5ncc(-c6cc[nH]c6)cc5Cl)c(=O)n(C5CCCC5)c4n3)cc2)C1.CN1CCCC(Oc2ccc(Nc3ncc4cc(-c5nccn5C5CCN(C)C5)c(=O)n(-c5ccccc5)c4n3)cc2)C1 |
| InChI | InChI=1S/C34H48Cl2N8O.C33H35ClN8O.C33H32F3N7O2S.C33H36N8O2.C32H32ClN7OS/c1-41(2)15-16-44-32-23(17-27(33(44)45)31-28(35)18-22(19-29(31)36)30-8-6-14-42(30)3)20-38-34(40-32)39-24-9-11-25(12-10-24)43(4)26-7-5-13-37-21-26;1-41-14-4-5-26(20-41)38-24-8-10-25(11-9-24)39-33-37-19-23-15-28(32(43)42(31(23)40-33)27-6-2-3-7-27)30-29(34)16-22(18-36-30)21-12-13-35-17-21;1-19-2-4-24(15-37-19)40-22-5-7-23(8-6-22)41-32-38-14-21-12-27(31(44)43(30(21)42-32)25-10-11-45-16-25)26-9-3-20(29-17-46-18-39-29)13-28(26)33(34,35)36;1-38-16-6-9-28(22-38)43-27-12-10-24(11-13-27)36-33-35-20-23-19-29(31-34-15-18-40(31)26-14-17-39(2)21-26)32(42)41(30(23)37-33)25-7-4-3-5-8-25;1-39(26-8-11-34-12-9-26)25-6-4-24(5-7-25)37-32-36-17-23-14-27(31(41)40(30(23)38-32)18-20-2-3-20)29-28(33)15-22(16-35-29)21-10-13-42-19-21/h9-12,17,20,22,26,28-31,37H,5-8,13-16,18-19,21H2,1-4H3,(H,38,39,40);8-13,15-19,26-27,35,38H,2-7,14,20H2,1H3,(H,37,39,40);3,5-9,12-14,17-19,24-25,37,40H,2,4,10-11,15-16H2,1H3,(H,38,41,42);3-5,7-8,10-13,15,18-20,26,28H,6,9,14,16-17,21-22H2,1-2H3,(H,35,36,37);4-7,10,13-17,19-20,26,34H,2-3,8-9,11-12,18H2,1H3,(H,36,37,38) |
| InChIKey | HWXDTWOOEAVITC-UHFFFAOYSA-N |
| XLogP | 30.13 |
| TPSA | 472.62 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3073.48 |
| LogP ≤ 5 | 30.13 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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