8BP
Summary
| Name: | N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide |
| Formula: | C19 H26 F N9 O |
| Formal charge: | 0 |
| Formula weight: | 415.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(3~{R},4~{R})-4-fluoranyl-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-yl-purin-2-yl]pyrrolidin-3-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2)c4c(n3)n(cn4)C(C)C)F |
| InChI | InChI | 1.03 | InChI=1S/C19H26FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h6-7,10-11,13-14H,5,8-9H2,1-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | CGULPICMFDDQRH-ZIAGYGMSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2 |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C |
