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Summary

Name:N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide
Formula:C25 H22 N6 O3
Formal charge:0
Molecular weight:454.481 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide
OpenEye OEToolkits2.0.6~{N}-[[4-[4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxidanylidene-6~{H}-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]methyl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=[C@H]C(=O)NCc1ccc(cc1)n4c(c2oc3c(c2C)cc(C)cc3)c5c(n4)C(NN=C5N)=O
InChIInChI1.03InChI=1S/C25H22N6O3/c1-4-19(32)27-12-15-6-8-16(9-7-15)31-22(20-21(30-31)25(33)29-28-24(20)26)23-14(3)17-11-13(2)5-10-18(17)34-23/h4-11H,1,12H2,2-3H3,(H2,26,28)(H,27,32)(H,29,33)
InChIKeyInChI1.03GXIHBWCRCZNSHX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(CNC(=O)C=C)cc5
SMILESCACTVS3.385Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(CNC(=O)C=C)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN=C4N)C
SMILESOpenEye OEToolkits2.0.6Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN=C4N)C