Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005127
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2g
IUPAC NameN‐[2‐(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)ethyl]prop‐2‐enamide
FormulaC27H38N8O3
Mass522.6424
Exact Mass522.306687122
Composition C (62.05%), H (7.33%), N (21.44%), O (9.18%)
Atom Count76
PI10.42
Smiles[H]C([H])=C([H])C(=O)N([H])C([H])([H])C([H])([H])N1C(=O)N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2=C1N=C(N=C2[H])N([H])C1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]
InChI1S/C27H38N8O3/c1-5-7-11-34-19-20-18-29-26(31-25(20)35(27(34)37)12-10-28-24(36)6-2)30-22-9-8-21(17-23
(22)38-4)33-15-13-32(3)14-16-33/h6,8-9,17-18H,2,5,7,10-16,19H2,1,3-4H3,(H,28,36)(H,29,30,31)
InChIKeyKXRWGIHAVGHYOP-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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