General Property |
Molceule ID (DB) | EGIN0005123 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2c |
IUPAC Name | 3â€butylâ€7â€{[2â€methoxyâ€4â€(4â€methylpiperazinâ€1â€yl)phenyl]amino}â€1â€[(3S)â€1â€(propâ€2â€enoyl)piperidinâ€3â€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])([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/C30H42N8O3/c1-5-7-12-37-20-22-19-31-29(32-25-11-10-23(18-26(25)41-4)35-16-14-34(3)15-17-35)33-28(
22)38(30(37)40)24-9-8-13-36(21-24)27(39)6-2/h6,10-11,18-19,24H,2,5,7-9,12-17,20-21H2,1,3-4H3,(H,31,3
2,33)/t24-/m0/s1 |
InChIKey | LMHJUKIJONWFKQ-DEOSSOPVSA-N |
2D Structure | ![](./image/EGIN0005123.png) | Structure Backbone | ![](./frame/f_EGIN0005123.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 | - |