ABQ
Summary
| Name: | [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone |
| Formula: | C24 H24 F N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 461.491 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone |
| OpenEye OEToolkits | 1.7.2 | (4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(3S,4R)-4-(4-fluorophenyl)oxolan-3-yl]amino]pyrazin-2-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)C5COCC5Nc4nc(C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c4ccc(F)cc4)n2)c5c(N)ncnc15 |
| SMILES | CACTVS | 3.370 | CC(C)n1cc(C(=O)c2cncc(N[CH]3COC[CH]3c4ccc(F)cc4)n2)c5c(N)ncnc15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)N[C@@H]4COC[C@@H]4c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NC4COCC4c5ccc(cc5)F |
| InChI | InChI | 1.03 | InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | YXZBQCQAYNRRFP-IEBWSBKVSA-N |
