3-[2,4-bis(azanyl)pyrimidin-5-yl]-1-isoquinolin-1-yl-5,6-dimethoxy-5-phenyl-6-prop-2-enoyl-cyclohex-2-ene-1-carbonitrile

Systemtic Name: 3-[2,4-bis(azanyl)pyrimidin-5-yl]-1-isoquinolin-1-yl-5,6-dimethoxy-5-phenyl-6-prop-2-enoyl-cyclohex-2-ene-1-carbonitrile Openeye Name: 3-(2,4-diaminopyrimidin-5-yl)-1-(1-isoquinolyl)-5,6-dimethoxy-5-phenyl-6-prop-2-enoyl-cyclohex-2-ene-1-carbonitrile CAS Name: 3-(2,4-diamino-5-pyrimidinyl)-1-(1-isoquinolinyl)-5,6-dimethoxy-6-(1-oxoprop-2-enyl)-5-phenyl-1-cyclohex-2-enecarbonitrile IUPAC Name: 3-(2,4-diaminopyrimidin-5-yl)-1-isoquinolin-1-yl-5,6-dimethoxy-5-phenyl-6-prop-2-enoylcyclohex-2-ene-1-carbonitrile Traditional Name: 6-acryloyl-3-(2,4-diaminopyrimidin-5-yl)-1-(1-isoquinolyl)-5,6-dimethoxy-5-phenyl-cyclohex-2-ene-1-carbonitrile Formula: C31H28N6O3 MolecularWeight: 532.59242

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Descriptors Computed from Structure

Canonical SMILES:

COC1(CC(=CC(C1(C(=O)C=C)OC)(C#N)C2=NC=CC3=CC=CC=C32)C4=CN=C(N=C4N)N)C5=CC=CC=C5

Isomeric SMILES

COC1(CC(=CC(C1(C(=O)C=C)OC)(C#N)C2=NC=CC3=CC=CC=C32)C4=CN=C(N=C4N)N)C5=CC=CC=C5

InChI

InChI=1S/C31H28N6O3/c1-4-25(38)31(40-3)29(19-32,26-23-13-9-8-10-20(23)14-15-35-26)16-21(24-18-36-28(34)37-27(24)33)17-30(31,39-2)22-11-6-5-7-12-22/h4-16,18H,1,17H2,2-3H3,(H4,33,34,36,37)