General Property |
Molceule ID (DB) | EGIN0005129 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2i |
IUPAC Name | 7â€{[2â€methoxyâ€4â€(4â€methylpiperazinâ€1â€yl)phenyl]amino}â€1â€[(3S)â€1â€(propâ€2â€enoyl)pyrrolidinâ€3â€yl]â€3â€(propanâ€2â€yl)â€1H,2H,3H,4Hâ€pyrimido[4,5â€d][1,3]diazinâ€2â€one |
Formula | C28H38N8O3 |
Mass | 534.6531 |
Exact Mass | 534.306687122 |
Composition | C (62.9%), H (7.16%), N (20.96%), O (8.98%) |
Atom Count | 77 |
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])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])(C([H])([H])[H])C([H])([H])[H])C1([H])[H] |
InChI | 1S/C28H38N8O3/c1-6-25(37)34-10-9-22(18-34)36-26-20(17-35(19(2)3)28(36)38)16-29-27(31-26)30-23-8-7-21
(15-24(23)39-5)33-13-11-32(4)12-14-33/h6-8,15-16,19,22H,1,9-14,17-18H2,2-5H3,(H,29,30,31)/t22-/m0/s1 |
InChIKey | YQTYBOJYCJRMTF-QFIPXVFZSA-N |
2D Structure | ![](./image/EGIN0005129.png) | Structure Backbone | ![](./frame/f_EGIN0005129.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 |
72712712
|
Drug Bank Link | - |
ChemSpider Link | - |
ChEMBL Link | - |