G7K
Summary
| Name: | trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol |
| Formula: | C24 H23 F3 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 516.539 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol |
| OpenEye OEToolkits | 1.7.6 | 4-[[4-[bis(fluoranyl)-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)C(F)(F)c2nc(nc(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16- |
| InChIKey | InChI | 1.03 | PFDUFECOJKSDAT-WKILWMFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2nc(Nc3cc(nc(N[C@@H]4CC[C@@H](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1 |
| SMILES | CACTVS | 3.385 | COc1ccc2nc(Nc3cc(nc(N[CH]4CC[CH](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc2c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5ccc(cc5)F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc2c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5ccc(cc5)F)(F)F |
