| General Property |
| Molceule ID (DB) | EGIN0000778 |
| Inhibitor Class | Anilino-pyrimidine |
| Molecule Name in Refrence Article | 8c compound |
| IUPAC Name | 5-[2-(3-aminophenyl)ethynyl]-N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}pyrimidin-4-amine |
| Formula | C25H18ClFN4O |
| Mass | 444.888 |
| Exact Mass | 444.1153171 |
| Composition | C (67.49%), H (4.08%), Cl (7.97%), F (4.27%), N (12.59%), O (3.6%) |
| Atom Count | 50 |
| PI | 9.54 |
| Smiles | c1c(cc(c(c1)OCc1cc(ccc1)F)Cl)Nc1c(cncn1)C#Cc1cc(ccc1)N |
| InChI | 1S/C25H18ClFN4O/c26-23-13-22(9-10-24(23)32-15-18-4-1-5-20(27)11-18)31-25-19(14-29-16-30-25)8-7-17-3-
2-6-21(28)12-17/h1-6,9-14,16H,15,28H2,(H,29,30,31) |
| InChIKey | XQWATEKYOOFROO-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 | 16483772 |
| 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 |
11612021
|
| Drug Bank Link | - |
| ChemSpider Link | 9786775 |
| ChEMBL Link | CHEMBL205235 |
