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IRE

Summary
Name:Gefitinib
Formula:C22 H24 Cl F N4 O3
Formal charge:0
Formula weight:446.902 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-chloro-4-fluoro-N-[(4Z)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4(1H)-ylidene]aniline
OpenEye OEToolkits1.5.0N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-imine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc4ccc(\N=C3/N=CNc2c3cc(OCCCN1CCOCC1)c(OC)c2)cc4Cl
SMILES_CANONICALCACTVS3.341COc1cc2NC=NC(=Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
SMILESCACTVS3.341COc1cc2NC=NC(=Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1cc2c(cc1OCCCN3CCOCC3)/C(=N/c4ccc(c(c4)Cl)F)/N=CN2
SMILESOpenEye OEToolkits1.5.0COc1cc2c(cc1OCCCN3CCOCC3)C(=Nc4ccc(c(c4)Cl)F)N=CN2
InChIInChI1.03InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKeyInChI1.03XGALLCVXEZPNRQ-UHFFFAOYSA-N

217157

PDB entries from 2024-03-13

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