C142H167N33O13S — CID 157470869
N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-2-[2-methoxyethyl(methyl)amino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-methylsulfonylethyl)amino]phenyl]prop-2-enamide (PubChem CID 157470869) has the molecular formula C142H167N33O13S and a molecular weight of 2576.18 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-2-[2-methoxyethyl(methyl)amino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-methylsulfonylethyl)amino]phenyl]prop-2-enamide.
| Compound Name | N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-2-[2-methoxyethyl(methyl)amino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-methylsulfonylethyl)amino]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 157470869 |
| Molecular Formula | C142H167N33O13S |
| Molecular Weight | 2576.18 g/mol |
| Exact Mass | 2574.31 |
| IUPAC Name | N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-2-[2-methoxyethyl(methyl)amino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-methylsulfonylethyl)amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CC.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(CC)CC.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCOC.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCS(C)(=O)=O.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CC)CCN(C)C |
| InChI | InChI=1S/C30H37N7O2.2C29H35N7O2.C27H30N6O4S.C27H30N6O3/c1-7-29(38)32-24-18-25(28(39-6)19-27(24)35(4)16-17-37(8-2)9-3)34-30-31-15-14-23(33-30)22-20-36(5)26-13-11-10-12-21(22)26;1-7-28(37)31-23-17-24(27(38-6)18-26(23)35(4)16-15-34(3)8-2)33-29-30-14-13-22(32-29)21-19-36(5)25-12-10-9-11-20(21)25;1-7-28(37)31-23-17-24(27(38-6)18-26(23)36(8-2)16-15-34(3)4)33-29-30-14-13-22(32-29)21-19-35(5)25-12-10-9-11-20(21)25;1-6-26(34)29-21-15-22(25(37-4)16-24(21)32(2)13-14-38(5,35)36)31-27-28-12-11-20(30-27)19-17-33(3)23-10-8-7-9-18(19)23;1-6-26(34)29-21-15-22(25(36-5)16-24(21)32(2)13-14-35-4)31-27-28-12-11-20(30-27)19-17-33(3)23-10-8-7-9-18(19)23/h7,10-15,18-20H,1,8-9,16-17H2,2-6H3,(H,32,38)(H,31,33,34);2*7,9-14,17-19H,1,8,15-16H2,2-6H3,(H,31,37)(H,30,32,33);6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31);6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31) |
| InChIKey | BVADTBTUEUBGDS-UHFFFAOYSA-N |
| XLogP | 23.68 |
| TPSA | 474.64 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2576.18 |
| LogP ≤ 5 | 23.68 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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