C181H177Cl6F4N37O18 — CID 157084078
N-[2-chloro-4-[[3-cyano-6-[4-(dimethylamino)butanoylamino]-7-ethoxyquinolin-4-yl]amino]phenyl]-3-methylpyridine-2-carboxamide;N-[4-[3-chloro-4-[(3-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide;N-[4-[3-chloro-4-[(3-fluoro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide;N-[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide;(E)-N-[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;N-[4-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 157084078) has the molecular formula C181H177Cl6F4N37O18 and a molecular weight of 3447.36 g/mol. Its IUPAC name is N-[2-chloro-4-[[3-cyano-6-[4-(dimethylamino)butanoylamino]-7-ethoxyquinolin-4-yl]amino]phenyl]-3-methylpyridine-2-carboxamide;N-[4-[3-chloro-4-[(3-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide;N-[4-[3-chloro-4-[(3-fluoro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide;N-[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide;(E)-N-[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;N-[4-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.
| Compound Name | N-[2-chloro-4-[[3-cyano-6-[4-(dimethylamino)butanoylamino]-7-ethoxyquinolin-4-yl]amino]phenyl]-3-methylpyridine-2-carboxamide;N-[4-[3-chloro-4-[(3-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide;N-[4-[3-chloro-4-[(3-fluoro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide;N-[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide;(E)-N-[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;N-[4-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide |
|---|---|
| PubChem CID | 157084078 |
| Molecular Formula | C181H177Cl6F4N37O18 |
| Molecular Weight | 3447.36 g/mol |
| Exact Mass | 3442.21 |
| IUPAC Name | N-[2-chloro-4-[[3-cyano-6-[4-(dimethylamino)butanoylamino]-7-ethoxyquinolin-4-yl]amino]phenyl]-3-methylpyridine-2-carboxamide;N-[4-[3-chloro-4-[(3-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide;N-[4-[3-chloro-4-[(3-fluoro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide;N-[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide;(E)-N-[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;N-[4-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide |
| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(NC(=O)c4ncccc4C)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C#N)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C(F)(F)F)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(Cl)c3)c2cc1NC(C)=O.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4F)c(Cl)c3)c2cc1NC(=O)CCCN(C)C |
| InChI | InChI=1S/C31H30ClF3N6O3.C31H32ClN7O3.C31H30ClN7O3.C31H31ClN6O3.C30H30ClFN6O3.C27H24ClN5O3/c1-4-43-28-15-24-21(14-25(28)40-29(42)8-6-12-41(2)3)30(19(16-36)17-38-24)39-20-9-10-27(23(32)13-20)44-18-26-22(31(33,34)35)7-5-11-37-26;1-5-42-27-16-25-22(15-26(27)37-28(40)9-7-13-39(3)4)30(20(17-33)18-35-25)36-21-10-11-24(23(32)14-21)38-31(41)29-19(2)8-6-12-34-29;1-4-41-29-15-25-23(14-26(29)38-30(40)8-6-12-39(2)3)31(21(17-34)18-36-25)37-22-9-10-28(24(32)13-22)42-19-27-20(16-33)7-5-11-35-27;1-5-40-29-16-25-23(15-26(29)37-30(39)9-7-13-38(3)4)31(21(17-33)18-35-25)36-22-10-11-28(24(32)14-22)41-19-27-20(2)8-6-12-34-27;1-4-40-28-15-24-21(14-25(28)37-29(39)8-6-12-38(2)3)30(19(16-33)17-35-24)36-20-9-10-27(22(31)13-20)41-18-26-23(32)7-5-11-34-26;1-4-35-26-12-22-20(11-23(26)32-17(3)34)27(18(13-29)14-31-22)33-19-7-8-25(21(28)10-19)36-15-24-16(2)6-5-9-30-24/h5,7,9-11,13-15,17H,4,6,8,12,18H2,1-3H3,(H,38,39)(H,40,42);6,8,10-12,14-16,18H,5,7,9,13H2,1-4H3,(H,35,36)(H,37,40)(H,38,41);5,7,9-11,13-15,18H,4,6,8,12,19H2,1-3H3,(H,36,37)(H,38,40);6-12,14-16,18H,5,13,19H2,1-4H3,(H,35,36)(H,37,39);5,7,9-11,13-15,17H,4,6,8,12,18H2,1-3H3,(H,35,36)(H,37,39);5-12,14H,4,15H2,1-3H3,(H,31,33)(H,32,34)/b;;;9-7+;; |
| InChIKey | ADWRILOQOBLSMQ-SXSCXDOMSA-N |
| XLogP | 38.02 |
| TPSA | 714.82 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 246 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3447.36 |
| LogP ≤ 5 | 38.02 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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