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

Systemtic Name: (E)-5-[2-[(E)-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enoic acid Openeye Name: (E)-5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enoic acid CAS Name: (E)-5-[2-[(E)-3-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-oxoprop-2-enyl]-1H-phthalazin-1-yl]-2-pentenoic acid IUPAC Name: (E)-5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enoic acid Traditional Name: (E)-5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]acryloyl]-1H-phthalazin-1-yl]pent-2-enoic acid 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)CCC=CC(=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)CC/C=C/C(=O)O)OC

InChI

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