796
Summary
| Name: | N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE |
| Synonyms: | NOVARTIS 273796 |
| Formula: | C19 H19 Cl2 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 436.358 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-(2-methylaminopyrimidin-4-yl)thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c2sc(c1nc(ncc1)NC)cc2)NC(Cc3ccc(Cl)cc3Cl)CN |
| SMILES_CANONICAL | CACTVS | 3.341 | CNc1nccc(n1)c2sc(cc2)C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl |
| SMILES | CACTVS | 3.341 | CNc1nccc(n1)c2sc(cc2)C(=O)N[CH](CN)Cc3ccc(Cl)cc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNc1nccc(n1)c2ccc(s2)C(=O)N[C@@H](Cc3ccc(cc3Cl)Cl)CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | CNc1nccc(n1)c2ccc(s2)C(=O)NC(Cc3ccc(cc3Cl)Cl)CN |
| InChI | InChI | 1.03 | InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | HHOVRZGUSBMKKU-ZDUSSCGKSA-N |
