(E)-1-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-3-[1-(4-methylsulfanylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one

Systemtic Name: (E)-1-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-3-[1-(4-methylsulfanylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one Openeye Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]-3-[1-(4-methylsulfanylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one CAS Name: (E)-1-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(methylthio)phenyl]-1H-phthalazin-2-yl]-2-propen-1-one IUPAC Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-methylsulfanylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one Traditional Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]-3-[1-[4-(methylthio)phenyl]-1H-phthalazin-2-yl]prop-2-en-1-one Formula: C31H30N6O3S MolecularWeight: 566.6733

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)C(=O)C=CN3C(C4=CC=CC=C4C=N3)C5=CC=C(C=C5)SC)OC

Isomeric SMILES

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

InChI

InChI=1S/C31H30N6O3S/c1-39-27-16-19(14-22-17-34-31(33)36-30(22)32)15-25(29(27)40-2)26(38)12-13-37-28(20-8-10-23(41-3)11-9-20)24-7-5-4-6-21(24)18-35-37/h4-13,15-18,28H,14H2,1-3H3,(H4,32,33,34,36)/b13-12+