KBI
Summary
| Name: | trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol |
| Formula: | C21 H23 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 448.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol |
| OpenEye OEToolkits | 1.7.2 | 4-[[9-[(3S)-oxolan-3-yl]-8-[[2,4,6-tris(fluoranyl)phenyl]amino]purin-2-yl]amino]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(F)cc(F)c1Nc3nc2cnc(nc2n3C4CCOC4)NC5CCC(O)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | IBGLGMOPHJQDJB-IHRRRGAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]5CCOC5)c3n2 |
| SMILES | CACTVS | 3.370 | O[CH]1CC[CH](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([CH]5CCOC5)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1c(cc(c(c1F)Nc2nc3cnc(nc3n2[C@H]4CCOC4)NC5CCC(CC5)O)F)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CCC(CC5)O)F)F |
