C113H138N32O9 — CID 157471948
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157471948) has the molecular formula C113H138N32O9 and a molecular weight of 2088.56 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
| Compound Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 157471948 |
| Molecular Formula | C113H138N32O9 |
| Molecular Weight | 2088.56 g/mol |
| Exact Mass | 2087.13 |
| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-(dimethylamino)-1-methylpyrrolo[2,3-c]pyridin-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c(=O)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cccc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(CC)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(N(C)C)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C |
| InChI | InChI=1S/C29H37N9O2.C29H36N8O2.C28H33N7O2.C27H32N8O3/c1-9-26(39)32-22-16-23(25(40-8)17-24(22)37(6)15-14-35(2)3)34-29-30-12-10-21(33-29)20-18-31-28(36(4)5)27-19(20)11-13-38(27)7;1-8-21-28-19(11-13-37(28)6)20(18-31-21)22-10-12-30-29(33-22)34-24-16-23(32-27(38)9-2)25(17-26(24)39-7)36(5)15-14-35(3)4;1-7-27(36)30-22-17-23(26(37-6)18-25(22)35(5)16-15-33(2)3)32-28-29-13-11-21(31-28)19-9-8-10-24-20(19)12-14-34(24)4;1-7-24(36)30-20-14-21(23(38-6)15-22(20)34(4)13-12-33(2)3)32-27-28-10-8-19(31-27)18-16-29-26(37)25-17(18)9-11-35(25)5/h9-13,16-18H,1,14-15H2,2-8H3,(H,32,39)(H,30,33,34);9-13,16-18H,2,8,14-15H2,1,3-7H3,(H,32,38)(H,30,33,34);7-14,17-18H,1,15-16H2,2-6H3,(H,30,36)(H,29,31,32);7-11,14-16H,1,12-13H2,2-6H3,(H,29,37)(H,30,36)(H,28,31,32) |
| InChIKey | BVDIIOQPAWGVIB-UHFFFAOYSA-N |
| XLogP | 16.15 |
| TPSA | 412.08 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2088.56 |
| LogP ≤ 5 | 16.15 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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