HKI
Summary
| Name: | N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide |
| Synonyms: | Neratinib (HKI-272), bound form |
| Formula: | C30 H31 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 559.059 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide |
| OpenEye OEToolkits | 1.7.6 | N-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38) |
| InChIKey | InChI | 1.03 | MIURWHKJMYMLCP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C |
| SMILES | CACTVS | 3.370 | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4 |
