General Property |
Molceule ID (DB) | EGIN0005121 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2a |
IUPAC Name | Nâ€[(1r,4r)â€4â€(3â€butylâ€7â€{[2â€methoxyâ€4â€(4â€methylpiperazinâ€1â€yl)phenyl]amino}â€2â€oxoâ€1H,2H,3H,4Hâ€pyrimido[4,5â€d][1,3]diazinâ€1â€yl)cyclohexyl]propâ€2â€enamide |
Formula | C31H44N8O3 |
Mass | 576.7329 |
Exact Mass | 576.353637314 |
Composition | C (64.56%), H (7.69%), N (19.43%), O (8.32%) |
Atom Count | 86 |
PI | 10.42 |
Smiles | [H]C([H])=C([H])C(=O)N([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(N2C(=O)N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C3=C2N=C(N=C3[H])N([H])C2=C([H])C([H])=C(C([H])=C2OC([H])([H])[H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H] |
InChI | 1S/C31H44N8O3/c1-5-7-14-38-21-22-20-32-30(34-26-13-12-25(19-27(26)42-4)37-17-15-36(3)16-18-37)35-29(
22)39(31(38)41)24-10-8-23(9-11-24)33-28(40)6-2/h6,12-13,19-20,23-24H,2,5,7-11,14-18,21H2,1,3-4H3,(H,
33,40)(H,32,34,35)/t23-,24- |
InChIKey | PYIUPWZJIPJYIL-RQNOJGIXSA-N |
2D Structure | ![](./image/EGIN0005121.png) | Structure Backbone | ![](./frame/f_EGIN0005121.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 |
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Drug Bank Link | - |
ChemSpider Link | - |
ChEMBL Link | - |