| General Property |
| Molceule ID (DB) | EGIN0004516 |
| Inhibitor Class | Pyrimidine |
| Molecule Name in Refrence Article | 3r |
| IUPAC Name | N-(3-{[5-chloro-2-({4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl}amino)pyrimidin-4-yl]oxy}phenyl)prop-2-enamide |
| Formula | C26H26ClF3N6O2 |
| Mass | 546.972 |
| Exact Mass | 546.1757864 |
| Composition | C (57.09%), H (4.79%), Cl (6.48%), F (10.42%), N (15.36%), O (5.85%) |
| Atom Count | 64 |
| PI | 9.79 |
| Smiles | c1c(ccc(c1C(F)(F)F)Nc1nc(c(cn1)Cl)Oc1cccc(c1)NC(=O)C=C)CN1CCN(CC1)C |
| InChI | 1S/C26H26ClF3N6O2/c1-3-23(37)32-18-5-4-6-19(14-18)38-24-21(27)15-31-25(34-24)33-22-8-7-17(13-20(22)2
6(28,29)30)16-36-11-9-35(2)10-12-36/h3-8,13-15H,1,9-12,16H2,2H3,(H,32,37)(H,31,33,34) |
| InChIKey | VZMXRYLQGIGDFH-UHFFFAOYSA-N |
| 2D Structure |  | Structure Backbone |  |
|
| View Structure in Jmol | Click to view 3 d structure Download Mol File |
| Drug Like Property | Druglikeliness |
| Symmetry & Geometry | Symmetry And Geometrical Information |
| Activity & Binding | Activity against isoform and covalant binding information |
| Topological Properties | Descriptors |
| Reference | 21208802 |
| Compounds from Reference | Other compounds from reference |
| Find Similar Compounds | |
| Reported activity against other enzymes | No activity data against other kinases present in database |
| Pub Chem Link |
49819110
|
| Drug Bank Link | - |
| ChemSpider Link | 26381226 |
| ChEMBL Link | CHEMBL1643984 |
