General Property |
Molceule ID (DB) | EGIN0005140 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2t |
IUPAC Name | 7â€{[4â€(4â€methylpiperazinâ€1â€yl)â€3â€(trifluoromethyl)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€onepyrimido[4,5â€d][1,3]diazinâ€2â€one |
Formula | C31H33F3N8O2 |
Mass | 606.6413 |
Exact Mass | 606.267856955 |
Composition | C (61.38%), H (5.48%), F (9.4%), N (18.47%), O (5.27%) |
Atom Count | 77 |
PI | 10.84 |
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(=C2[H])C(F)(F)F)C1([H])[H] |
InChI | 1S/C31H33F3N8O2/c1-3-27(43)40-12-11-24(20-40)42-28-21(19-41(30(42)44)23-7-5-4-6-8-23)18-35-29(37-28)
36-22-9-10-26(25(17-22)31(32,33)34)39-15-13-38(2)14-16-39/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,35,
36,37)/t24-/m0/s1 |
InChIKey | DJRPCPJWIBWMJV-DEOSSOPVSA-N |
2D Structure | ![](./image/EGIN0005140.png) | Structure Backbone | ![](./frame/f_EGIN0005140.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 |
72712895
|
Drug Bank Link | - |
ChemSpider Link | - |
ChEMBL Link | - |