C139H165N35O11S — CID 162149674
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-2-pyridinyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]ethenesulfonamide;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-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 162149674) has the molecular formula C139H165N35O11S and a molecular weight of 2534.15 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-2-pyridinyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]ethenesulfonamide;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-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
| Compound Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-2-pyridinyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]ethenesulfonamide;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-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 162149674 |
| Molecular Formula | C139H165N35O11S |
| Molecular Weight | 2534.15 g/mol |
| Exact Mass | 2532.31 |
| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-2-pyridinyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]ethenesulfonamide;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-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ccn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)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(-c3cccc4c3cnn4C)n2)c(OC)cc1N(C)CCN(C)C.C=CS(=O)(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C |
| InChI | InChI=1S/C29H34N6O2.2C28H33N7O2.C27H32N8O2.C27H33N7O3S/c1-7-29(36)32-23-17-24(27(37-6)18-26(23)34(4)15-14-33(2)3)31-28-16-20(12-13-30-28)22-19-35(5)25-11-9-8-10-21(22)25;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;1-7-28(36)32-22-14-23(26(37-6)16-25(22)34(4)13-12-33(2)3)31-27-15-21(29-18-30-27)20-17-35(5)24-11-9-8-10-19(20)24;1-7-26(36)30-21-15-22(25(37-6)16-24(21)34(4)14-13-33(2)3)32-27-28-12-11-20(31-27)18-9-8-10-23-19(18)17-29-35(23)5;1-7-38(35,36)31-22-16-23(26(37-6)17-25(22)33(4)15-14-32(2)3)30-27-28-13-12-21(29-27)20-18-34(5)24-11-9-8-10-19(20)24/h7-13,16-19H,1,14-15H2,2-6H3,(H,30,31)(H,32,36);7-14,17-18H,1,15-16H2,2-6H3,(H,30,36)(H,29,31,32);7-11,14-18H,1,12-13H2,2-6H3,(H,32,36)(H,29,30,31);7-12,15-17H,1,13-14H2,2-6H3,(H,30,36)(H,28,31,32);7-13,16-18,31H,1,14-15H2,2-6H3,(H,28,29,30) |
| InChIKey | ZLAJMGCQWKCNRT-UHFFFAOYSA-N |
| XLogP | 22.31 |
| TPSA | 454.82 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 186 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2534.15 |
| LogP ≤ 5 | 22.31 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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