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

Systemtic Name: 3-[2-[(E)-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]prop-2-enoyl]-1H-phthalazin-1-yl]oxan-2-one Openeye Name: 3-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]prop-2-enoyl]-1H-phthalazin-1-yl]tetrahydropyran-2-one CAS Name: 3-[2-[(E)-3-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-oxoprop-2-enyl]-1H-phthalazin-1-yl]-2-oxanone IUPAC Name: 3-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]oxan-2-one Traditional Name: 3-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]acryloyl]-1H-phthalazin-1-yl]tetrahydropyran-2-one Formula: C29H30N6O5 MolecularWeight: 542.5857

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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)C5CCCOC5=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)C5CCCOC5=O)OC

InChI

InChI=1S/C29H30N6O5/c1-38-23-14-17(13-20-15-32-29(31)34-27(20)30)12-18(26(23)39-2)9-10-24(36)35-25(22-8-5-11-40-28(22)37)21-7-4-3-6-19(21)16-33-35/h3-4,6-7,9-10,12,14-16,22,25H,5,8,11,13H2,1-2H3,(H4,30,31,32,34)/b10-9+