Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005122
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2b
IUPAC Name3‐butyl‐7‐{[2‐methoxy‐4‐(4‐methylpiperazin‐1‐yl)phenyl]amino}‐1‐[1‐(prop‐2‐enoyl)piperidin‐4‐yl]‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC30H42N8O3
Mass562.7063
Exact Mass562.33798725
Composition C (64.03%), H (7.52%), N (19.91%), O (8.53%)
Atom Count83
PI10.43
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])C([H])([H])C1([H])[H]
InChI1S/C30H42N8O3/c1-5-7-12-37-21-22-20-31-29(32-25-9-8-24(19-26(25)41-4)35-17-15-34(3)16-18-35)33-28(22
)38(30(37)40)23-10-13-36(14-11-23)27(39)6-2/h6,8-9,19-20,23H,2,5,7,10-18,21H2,1,3-4H3,(H,31,32,33)
InChIKeyPNIJJGOUZWZGTO-UHFFFAOYSA-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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