IGJ
Summary
| Name: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one |
| Formula: | C20 H20 F N7 O |
| Formal charge: | 0 |
| Formula weight: | 393.418 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1 |
| InChIKey | InChI | 1.06 | VHGGSMHLKWIQAF-CZUORRHYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N([C@@H]2CNC[C@H]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N([CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N(C(=O)N4C)[C@@H]5CNC[C@H]5F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N(C(=O)N4C)C5CNCC5F |
