C118H140ClN27O11 — CID 158605772
N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 158605772) has the molecular formula C118H140ClN27O11 and a molecular weight of 2148.05 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.
| Compound Name | N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 158605772 |
| Molecular Formula | C118H140ClN27O11 |
| Molecular Weight | 2148.05 g/mol |
| Exact Mass | 2146.09 |
| IUPAC Name | N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(C=C)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(C3=CCc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C |
| InChI | InChI=1S/C30H37N7O3.C30H35N7O2.C29H34ClN7O3.C29H34N6O3/c1-9-28(38)32-23-15-24(27(40-8)16-26(23)36(5)13-12-35(3)4)33-30-31-17-19(2)29(34-30)22-18-37(6)25-14-20(39-7)10-11-21(22)25;1-8-20-10-11-21-22(19-37(6)26(21)16-20)23-12-13-31-30(33-23)34-25-17-24(32-29(38)9-2)27(18-28(25)39-7)36(5)15-14-35(3)4;1-8-27(38)32-22-14-23(26(40-7)15-25(22)36(4)12-11-35(2)3)33-29-31-16-21(30)28(34-29)20-17-37(5)24-13-18(39-6)9-10-19(20)24;1-7-28(36)31-24-17-25(27(38-6)18-26(24)35(4)15-14-34(2)3)33-29-30-13-12-23(32-29)22-10-8-19-16-20(37-5)9-11-21(19)22/h9-11,14-18H,1,12-13H2,2-8H3,(H,32,38)(H,31,33,34);8-13,16-19H,1-2,14-15H2,3-7H3,(H,32,38)(H,31,33,34);8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34);7,9-13,16-18H,1,8,14-15H2,2-6H3,(H,31,36)(H,30,32,33) |
| InChIKey | HWEXFJGYEBHNNB-UHFFFAOYSA-N |
| XLogP | 19.50 |
| TPSA | 372.96 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2148.05 |
| LogP ≤ 5 | 19.50 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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