General Property |
Molceule ID (DB) | EGIN0005138 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2r |
IUPAC Name | 7â€{[3â€methoxyâ€4â€(4â€methylpiperazinâ€1â€yl)phenyl]amino}â€3â€phenylâ€1â€[(3S)â€1â€(propâ€2â€enoyl)pyrrolidinâ€3â€yl]â€1H,2H,3H,4Hâ€pyrimido[4,5â€d][1,3]diazinâ€2â€one |
Formula | C31H36N8O3 |
Mass | 568.6693 |
Exact Mass | 568.291037058 |
Composition | C (65.47%), H (6.38%), N (19.7%), O (8.44%) |
Atom Count | 78 |
PI | 10.76 |
Smiles | [H]C([H])=C([H])C(=O)N1C([H])([H])C([H])([H])[C@]([H])(N2C(=O)N(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C3=C2N=C(N=C3[H])N([H])C2=C([H])C([H])=C(N3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C3([H])[H])C(OC([H])([H])[H])=C2[H])C1([H])[H] |
InChI | 1S/C25H23N7O2/c1-2-22(33)28-18-6-5-7-20(14-18)32-23(34)16-26-21-15-27-25(30-24(21)32)29-17-8-10-19(1
1-9-17)31-12-3-4-13-31/h2,5-11,14-16H,1,3-4,12-13H2,(H,28,33)(H,27,29,30) |
InChIKey | HKNZEEWNPHTWIR-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0005138.png) | Structure Backbone | ![](./frame/f_EGIN0005138.png) |
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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 | 24124898 |
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 |
72202867
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Drug Bank Link | - |
ChemSpider Link | - |
ChEMBL Link | - |