A1AZ4
Summary
| Name: | Atirmociclib |
| Formula: | C22 H27 Cl F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 463.933 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,5-anhydro-3-({(4M)-5-chloro-4-[4-fluoro-2-(2-hydroxypropan-2-yl)-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-2,3-dideoxy-D-threo-pentitol |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{R})-4-[[5-chloranyl-4-[7-fluoranyl-2-(2-oxidanylpropan-2-yl)-3-propan-2-yl-benzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1COCCC1Nc1nc(c2cc(F)c3nc(n(C(C)C)c3c2)C(C)(C)O)c(Cl)cn1 |
| InChI | InChI | 1.06 | InChI=1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | QYJLBHRAPDJOSO-NVXWUHKLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl |
| SMILES | CACTVS | 3.385 | CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[CH]4CCOC[CH]4O)ncc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)n1c2cc(cc(c2nc1C(C)(C)O)F)c3c(cnc(n3)N[C@@H]4CCOC[C@H]4O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)n1c2cc(cc(c2nc1C(C)(C)O)F)c3c(cnc(n3)NC4CCOCC4O)Cl |
