General Property |
Molceule ID (DB) | EGIN0005122 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2b |
IUPAC Name | 3â€butylâ€7â€{[2â€methoxyâ€4â€(4â€methylpiperazinâ€1â€yl)phenyl]amino}â€1â€[1â€(propâ€2â€enoyl)piperidinâ€4â€yl]â€1H,2H,3H,4Hâ€pyrimido[4,5â€d][1,3]diazinâ€2â€one |
Formula | C30H42N8O3 |
Mass | 562.7063 |
Exact Mass | 562.33798725 |
Composition | C (64.03%), H (7.52%), N (19.91%), O (8.53%) |
Atom Count | 83 |
PI | 10.43 |
Smiles | [H]C([H])=C([H])C(=O)N1C([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/C30H42N8O3/c1-5-7-12-37-21-22-20-31-29(32-25-9-8-24(19-26(25)41-4)35-17-15-34(3)16-18-35)33-28(22
)38(30(37)40)23-10-13-36(14-11-23)27(39)6-2/h6,8-9,19-20,23H,2,5,7,10-18,21H2,1,3-4H3,(H,31,32,33) |
InChIKey | PNIJJGOUZWZGTO-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0005122.png) | Structure Backbone | ![](./frame/f_EGIN0005122.png) |
|
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 |
-
|
Drug Bank Link | - |
ChemSpider Link | - |
ChEMBL Link | - |