38R
Summary
| Name: | [4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile |
| Formula: | C20 H21 N7 |
| Formal charge: | 0 |
| Formula weight: | 359.428 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile |
| OpenEye OEToolkits | 1.9.2 | 2-[4-[[4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CCc1ccc(cc1)Nc2nccc(n2)Nc3cc(nn3)C4CCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C20H21N7/c21-11-9-14-5-7-16(8-6-14)23-20-22-12-10-18(25-20)24-19-13-17(26-27-19)15-3-1-2-4-15/h5-8,10,12-13,15H,1-4,9H2,(H3,22,23,24,25,26,27) |
| InChIKey | InChI | 1.03 | VKAOLAKWGBXOCQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N#CCc1ccc(Nc2nccc(Nc3[nH]nc(c3)C4CCCC4)n2)cc1 |
| SMILES | CACTVS | 3.385 | N#CCc1ccc(Nc2nccc(Nc3[nH]nc(c3)C4CCCC4)n2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc(n[nH]3)C4CCCC4 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc(n[nH]3)C4CCCC4 |
