C110H131F8N39O8 — CID 158684560
N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(ethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 158684560) has the molecular formula C110H131F8N39O8 and a molecular weight of 2279.51 g/mol. Its IUPAC name is N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(ethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
| Compound Name | N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(ethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 158684560 |
| Molecular Formula | C110H131F8N39O8 |
| Molecular Weight | 2279.51 g/mol |
| Exact Mass | 2278.09 |
| IUPAC Name | N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(ethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ccccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ncccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ncccc43)n2)c(OCC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(NCC)c4ncccc43)n2)c(OC(F)F)cc1N(C)CCN(C)C |
| InChI | InChI=1S/C28H34F2N10O2.C28H33F2N9O2.2C27H32F2N10O2/c1-7-25(41)33-18-15-19(22(42-17-23(29)30)16-21(18)39(6)14-13-37(2)3)34-28-32-12-10-24(35-28)40-20-9-8-11-31-26(20)27(36-40)38(4)5;1-7-25(40)32-19-16-20(23(41-27(29)30)17-22(19)38(6)15-14-36(2)3)33-28-31-13-12-24(34-28)39-21-11-9-8-10-18(21)26(35-39)37(4)5;1-7-23(40)32-17-15-18(21(41-26(28)29)16-20(17)38(6)14-13-36(2)3)33-27-31-12-10-22(34-27)39-19-9-8-11-30-24(19)25(35-39)37(4)5;1-6-23(40)33-17-15-18(21(41-26(28)29)16-20(17)38(5)14-13-37(3)4)34-27-32-12-10-22(35-27)39-19-9-8-11-31-24(19)25(36-39)30-7-2/h7-12,15-16,23H,1,13-14,17H2,2-6H3,(H,33,41)(H,32,34,35);7-13,16-17,27H,1,14-15H2,2-6H3,(H,32,40)(H,31,33,34);7-12,15-16,26H,1,13-14H2,2-6H3,(H,32,40)(H,31,33,34);6,8-12,15-16,26H,1,7,13-14H2,2-5H3,(H,30,36)(H,33,40)(H,32,34,35) |
| InChIKey | IFOIOMDOZAZHPN-UHFFFAOYSA-N |
| XLogP | 15.99 |
| TPSA | 462.18 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 165 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2279.51 |
| LogP ≤ 5 | 15.99 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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