C125H135Cl2FN30O17S2 — CID 161292206
2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-[2-(4-prop-2-enoylmorpholin-2-yl)morpholin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-N-[[3-[5-[[5-methyl-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-1H-inden-2-yl]phenyl]methyl]prop-2-enamide;N-methyl-N-[4-[5-[[5-methyl-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-2-oxo-3H-indol-1-yl]but-2-ynyl]prop-2-enamide (PubChem CID 161292206) has the molecular formula C125H135Cl2FN30O17S2 and a molecular weight of 2483.69 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-[2-(4-prop-2-enoylmorpholin-2-yl)morpholin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-N-[[3-[5-[[5-methyl-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-1H-inden-2-yl]phenyl]methyl]prop-2-enamide;N-methyl-N-[4-[5-[[5-methyl-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-2-oxo-3H-indol-1-yl]but-2-ynyl]prop-2-enamide.
| Compound Name | 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-[2-(4-prop-2-enoylmorpholin-2-yl)morpholin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-N-[[3-[5-[[5-methyl-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-1H-inden-2-yl]phenyl]methyl]prop-2-enamide;N-methyl-N-[4-[5-[[5-methyl-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-2-oxo-3H-indol-1-yl]but-2-ynyl]prop-2-enamide |
|---|---|
| PubChem CID | 161292206 |
| Molecular Formula | C125H135Cl2FN30O17S2 |
| Molecular Weight | 2483.69 g/mol |
| Exact Mass | 2480.94 |
| IUPAC Name | 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-[2-(4-prop-2-enoylmorpholin-2-yl)morpholin-4-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-N-[[3-[5-[[5-methyl-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-1H-inden-2-yl]phenyl]methyl]prop-2-enamide;N-methyl-N-[4-[5-[[5-methyl-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-2-oxo-3H-indol-1-yl]but-2-ynyl]prop-2-enamide |
| SMILES | C=CC(=O)N(C)CC#CCN1C(=O)Cc2cc(Nc3ncc(C)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)ccc21.C=CC(=O)N(C)Cc1cccc(C2=Cc3cc(Nc4ncc(C)c(NCc5cccnc5N(C)S(C)(=O)=O)n4)ccc3C2)c1.C=CC(=O)N1CCOC(C2CN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)NC)n4)c(OC)c3)CCO2)C1.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOC(C4CN(C(=O)c5cccnc5F)CCO4)C3)cc2OC)ncc1Cl |
| InChI | InChI=1S/C33H34ClFN8O5.C33H35N7O3S.C30H34ClN7O5.C29H32N8O4S/c1-36-31(44)21-6-3-4-8-24(21)39-30-23(34)17-38-33(41-30)40-25-10-9-20(16-26(25)46-2)42-12-14-47-27(18-42)28-19-43(13-15-48-28)32(45)22-7-5-11-37-29(22)35;1-6-30(41)39(3)21-23-9-7-10-24(15-23)27-16-25-12-13-29(18-28(25)17-27)37-33-36-19-22(2)31(38-33)35-20-26-11-8-14-34-32(26)40(4)44(5,42)43;1-4-27(39)38-12-14-43-26(18-38)25-17-37(11-13-42-25)19-9-10-23(24(15-19)41-3)35-30-33-16-21(31)28(36-30)34-22-8-6-5-7-20(22)29(40)32-2;1-6-25(38)35(3)14-7-8-15-37-24-12-11-23(16-22(24)17-26(37)39)33-29-32-18-20(2)27(34-29)31-19-21-10-9-13-30-28(21)36(4)42(5,40)41/h3-11,16-17,27-28H,12-15,18-19H2,1-2H3,(H,36,44)(H2,38,39,40,41);6-15,17-19H,1,16,20-21H2,2-5H3,(H2,35,36,37,38);4-10,15-16,25-26H,1,11-14,17-18H2,2-3H3,(H,32,40)(H2,33,34,35,36);6,9-13,16,18H,1,14-15,17,19H2,2-5H3,(H2,31,32,33,34) |
| InChIKey | VGMSRXDDDFDVIQ-UHFFFAOYSA-N |
| XLogP | 15.51 |
| TPSA | 534.40 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 177 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2483.69 |
| LogP ≤ 5 | 15.51 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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