Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005126
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2f
IUPAC Name3‐butyl‐7‐{[2‐methoxy‐4‐(4‐methylpiperazin‐1‐yl)phenyl]amino}‐1‐[(3S)‐1‐(prop‐2‐enoyl)pyrrolidin‐3‐yl]‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC29H40N8O3
Mass548.6797
Exact Mass548.322337186
Composition C (63.48%), H (7.35%), N (20.42%), O (8.75%)
Atom Count80
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])C1([H])[H]
InChI1S/C29H40N8O3/c1-5-7-11-36-19-21-18-30-28(32-27(21)37(29(36)39)23-10-12-35(20-23)26(38)6-2)31-24-9-8
-22(17-25(24)40-4)34-15-13-33(3)14-16-34/h6,8-9,17-18,23H,2,5,7,10-16,19-20H2,1,3-4H3,(H,30,31,32)/t
23-/m0/s1
InChIKeyJSLSORFTNLWYBX-QHCPKHFHSA-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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