CJ5
Summary
| Name: | 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea |
| Formula: | C26 H25 F3 N8 O |
| Formal charge: | 0 |
| Formula weight: | 522.525 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37) |
| InChIKey | InChI | 1.03 | GBMIFBVLJSCVJT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C5CCCC5)n3)cc2)c1 |
| SMILES | CACTVS | 3.370 | FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C5CCCC5)n3)cc2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)Nc4cc([nH]n4)C5CCCC5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)Nc4cc([nH]n4)C5CCCC5)C(F)(F)F |
