General Property |
Molceule ID (DB) | EGIN0005126 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2f |
IUPAC Name | 3â€butylâ€7â€{[2â€methoxyâ€4â€(4â€methylpiperazinâ€1â€yl)phenyl]amino}â€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 | C29H40N8O3 |
Mass | 548.6797 |
Exact Mass | 548.322337186 |
Composition | C (63.48%), H (7.35%), N (20.42%), O (8.75%) |
Atom Count | 80 |
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])C1([H])[H] |
InChI | 1S/C29H40N8O3/c1-5-7-11-36-19-21-18-30-28(32-27(21)37(29(36)39)23-10-12-35(20-23)26(38)6-2)31-24-9-8
-22(17-25(24)40-4)34-15-13-33(3)14-16-34/h6,8-9,17-18,23H,2,5,7,10-16,19-20H2,1,3-4H3,(H,30,31,32)/t
23-/m0/s1 |
InChIKey | JSLSORFTNLWYBX-QHCPKHFHSA-N |
2D Structure | ![](./image/EGIN0005126.png) | Structure Backbone | ![](./frame/f_EGIN0005126.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 | - |