| General Property |
| Molceule ID (DB) | EGIN0001588 |
| Inhibitor Class | Pyrimidine |
| Molecule Name in Refrence Article | 6i compound |
| IUPAC Name | (3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl piperazine-1-carboxylate |
| Formula | C30H28ClFN6O3S |
| Mass | 607.098 |
| Exact Mass | 606.1616154 |
| Composition | C (59.35%), H (4.65%), Cl (5.84%), F (3.13%), N (13.84%), O (7.91%), S (5.28%) |
| Atom Count | 70 |
| PI | 11.52 |
| Smiles | n1cnc2c(c1Nc1ccc(c(c1)Cl)OCc1cccc(c1)F)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N1CCNCC1 |
| InChI | 1S/C30H28ClFN6O3S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)37-29-28-26(35-18-36-29)15-24(42
-28)6-4-21-13-23(16-34-21)41-30(39)38-10-8-33-9-11-38/h1-3,5,7,12,14-15,18,21,23,33-34H,8-11,13,16-1
7H2,(H,35,36,37)/t21-,23-/m1/s1 |
| InChIKey | QHVIPDJZOQGJIA-FYYLOGMGSA-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 | 19028424 |
| 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 |
25263271
|
| Drug Bank Link | - |
| ChemSpider Link | 23344601 |
| ChEMBL Link | CHEMBL499534 |
