Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005121
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2a
IUPAC NameN‐[(1r,4r)‐4‐(3‐butyl‐7‐{[2‐methoxy‐4‐(4‐methylpiperazin‐1‐yl)phenyl]amino}‐2‐oxo‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐1‐yl)cyclohexyl]prop‐2‐enamide
FormulaC31H44N8O3
Mass576.7329
Exact Mass576.353637314
Composition C (64.56%), H (7.69%), N (19.43%), O (8.32%)
Atom Count86
PI10.42
Smiles[H]C([H])=C([H])C(=O)N([H])[C@@]1([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])C([H])([H])C1([H])[H]
InChI1S/C31H44N8O3/c1-5-7-14-38-21-22-20-32-30(34-26-13-12-25(19-27(26)42-4)37-17-15-36(3)16-18-37)35-29(
22)39(31(38)41)24-10-8-23(9-11-24)33-28(40)6-2/h6,12-13,19-20,23-24H,2,5,7-11,14-18,21H2,1,3-4H3,(H,
33,40)(H,32,34,35)/t23-,24-
InChIKeyPYIUPWZJIPJYIL-RQNOJGIXSA-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
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