V3V
Summary
| Name: | 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid |
| Formula: | C25 H18 Cl F N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 520.9 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[[(4~{R})-4-(2-chlorophenyl)-2-[(6-fluoranyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidin-5-yl]carbonylamino]pyridine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c5ccnc(NC(C3=C(NC(Nc2nc1c(cc(F)cc1)o2)=NC3c4ccccc4Cl)C)=O)c5 |
| InChI | InChI | 1.03 | InChI=1S/C25H18ClFN6O4/c1-12-20(22(34)31-19-10-13(23(35)36)8-9-28-19)21(15-4-2-3-5-16(15)26)32-24(29-12)33-25-30-17-7-6-14(27)11-18(17)37-25/h2-11,21H,1H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | MNTJOCWGZZCRNY-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C([C@@H](N=C(N1)Nc2oc3cc(F)ccc3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C([CH](N=C(N1)Nc2oc3cc(F)ccc3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C([C@@H](N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(=O)O |
