3-[5-[2,4-bis(azanyl)pyrimidin-5-yl]-2,3-dimethoxy-phenyl]-2-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-1-yl)benzenecarbonitrile

Systemtic Name: 3-[5-[2,4-bis(azanyl)pyrimidin-5-yl]-2,3-dimethoxy-phenyl]-2-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-1-yl)benzenecarbonitrile Openeye Name: 3-[5-(2,4-diaminopyrimidin-5-yl)-2,3-dimethoxy-phenyl]-2-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-1-yl)benzonitrile CAS Name: 3-[5-(2,4-diamino-5-pyrimidinyl)-2,3-dimethoxyphenyl]-2-[2-(1-oxoprop-2-enyl)-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile IUPAC Name: 3-[5-(2,4-diaminopyrimidin-5-yl)-2,3-dimethoxyphenyl]-2-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-1-yl)benzonitrile Traditional Name: 2-(2-acryloyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-[5-(2,4-diaminopyrimidin-5-yl)-2,3-dimethoxy-phenyl]benzonitrile Formula: C31H28N6O3 MolecularWeight: 532.59242

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)C2=CC=CC(=C2C3C4=CC=CC=C4CCN3C(=O)C=C)C#N)C5=CN=C(N=C5N)N

Isomeric SMILES

COC1=CC(=CC(=C1OC)C2=CC=CC(=C2C3C4=CC=CC=C4CCN3C(=O)C=C)C#N)C5=CN=C(N=C5N)N

InChI

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