General Property |
Molceule ID (DB) | EGIN0005139 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2s |
IUPAC Name | 7â€{[3â€fluoroâ€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 | C30H33FN8O2 |
Mass | 556.6338 |
Exact Mass | 556.271050545 |
Composition | C (64.73%), H (5.98%), F (3.41%), N (20.13%), O (5.75%) |
Atom Count | 74 |
PI | 10.48 |
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(F)=C2[H])C1([H])[H] |
InChI | 1S/C30H33FN8O2/c1-3-27(40)37-12-11-24(20-37)39-28-21(19-38(30(39)41)23-7-5-4-6-8-23)18-32-29(34-28)3
3-22-9-10-26(25(31)17-22)36-15-13-35(2)14-16-36/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,32,33,34)/t24
-/m0/s1 |
InChIKey | KOEKPENHENCDPT-DEOSSOPVSA-N |
2D Structure | ![](./image/EGIN0005139.png) | Structure Backbone | ![](./frame/f_EGIN0005139.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 |
72712894
|
Drug Bank Link | - |
ChemSpider Link | - |
ChEMBL Link | - |