A1CIF
Summary
| Name: | (3R,4R)-4-({(4M)-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-1-(methanesulfonyl)piperidin-3-ol |
| Formula: | C21 H26 F2 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 480.531 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R,4R)-4-({(4M)-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-1-(methanesulfonyl)piperidin-3-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R},4~{R})-4-[[5-fluoranyl-4-(7-fluoranyl-2-methyl-3-propan-2-yl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonyl-piperidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CN(CCC1Nc1nc(c2cc(F)c3nc(C)n(C(C)C)c3c2)c(F)cn1)S(=O)(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C21H26F2N6O3S/c1-11(2)29-12(3)25-20-14(22)7-13(8-17(20)29)19-15(23)9-24-21(27-19)26-16-5-6-28(10-18(16)30)33(4,31)32/h7-9,11,16,18,30H,5-6,10H2,1-4H3,(H,24,26,27)/t16-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | UKVZKVRVVNTCMR-SJLPKXTDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1c(C)nc2c(F)cc(cc12)c3nc(N[C@@H]4CCN(C[C@H]4O)[S](C)(=O)=O)ncc3F |
| SMILES | CACTVS | 3.385 | CC(C)n1c(C)nc2c(F)cc(cc12)c3nc(N[CH]4CCN(C[CH]4O)[S](C)(=O)=O)ncc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1nc2c(n1C(C)C)cc(cc2F)c3c(cnc(n3)N[C@@H]4CCN(C[C@H]4O)S(=O)(=O)C)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1nc2c(n1C(C)C)cc(cc2F)c3c(cnc(n3)NC4CCN(CC4O)S(=O)(=O)C)F |
