4-[2-[(E)-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]prop-2-enoyl]-1H-phthalazin-1-yl]benzoic acid

Systemtic Name: 4-[2-[(E)-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]prop-2-enoyl]-1H-phthalazin-1-yl]benzoic acid Openeye Name: 4-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]prop-2-enoyl]-1H-phthalazin-1-yl]benzoic acid CAS Name: 4-[2-[(E)-3-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-oxoprop-2-enyl]-1H-phthalazin-1-yl]benzoic acid IUPAC Name: 4-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]benzoic acid Traditional Name: 4-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]acryloyl]-1H-phthalazin-1-yl]benzoic acid Formula: C31H28N6O5 MolecularWeight: 564.59122

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)C=CC(=O)N3C(C4=CC=CC=C4C=N3)C5=CC=C(C=C5)C(=O)O)OC

Isomeric SMILES

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)/C=C/C(=O)N3C(C4=CC=CC=C4C=N3)C5=CC=C(C=C5)C(=O)O)OC

InChI

InChI=1S/C31H28N6O5/c1-41-25-15-18(14-23-16-34-31(33)36-29(23)32)13-21(28(25)42-2)11-12-26(38)37-27(19-7-9-20(10-8-19)30(39)40)24-6-4-3-5-22(24)17-35-37/h3-13,15-17,27H,14H2,1-2H3,(H,39,40)(H4,32,33,34,36)/b12-11+