REB
Summary
| Name: | [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile |
| Formula: | C18 H17 N7 |
| Formal charge: | 0 |
| Formula weight: | 331.374 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile |
| OpenEye OEToolkits | 1.7.0 | 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CCc1ccc(cc1)Nc4nc(Nc2nnc(c2)C3CC3)ccn4 |
| SMILES_CANONICAL | CACTVS | 3.370 | N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1 |
| SMILES | CACTVS | 3.370 | N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4 |
| InChI | InChI | 1.03 | InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25) |
| InChIKey | InChI | 1.03 | YRRRHSNOXWKVDL-UHFFFAOYSA-N |
