Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005137
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2q
IUPAC Name7‐({4‐[2‐(4‐methylpiperazin‐1‐yl)ethyl]phenyl}amino)‐3‐phenyl‐1‐[(3S)‐1‐(prop‐2‐enoyl)pyrrolidin‐3‐yl]‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC32H38N8O2
Mass566.6965
Exact Mass566.3117725
Composition C (67.82%), H (6.76%), N (19.77%), O (5.65%)
Atom Count80
PI11.01
Smiles[H]C([H])=C([H])C(=O)N1C([H])([H])C([H])([H])[C@]([H])(N2C(=O)N(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C3=C2N=C(N=C3[H])N([H])C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H]
InChI1S/C32H38N8O2/c1-3-29(41)38-16-14-28(23-38)40-30-25(22-39(32(40)42)27-7-5-4-6-8-27)21-33-31(35-30)34
-26-11-9-24(10-12-26)13-15-37-19-17-36(2)18-20-37/h3-12,21,28H,1,13-20,22-23H2,2H3,(H,33,34,35)/t28-
/m0/s1
InChIKeyNHCQCTRJCYFSFH-NDEPHWFRSA-N
2D Structure
Structure Backbone
View Structure in JmolClick to view 3 d structure                            Download Mol File
Drug Like PropertyDruglikeliness
Symmetry & GeometrySymmetry And Geometrical Information
Activity & Binding Activity against isoform and covalant binding information
Topological PropertiesDescriptors
Reference24124898
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link 72712892
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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