N-[(3-chloranyl-4-methoxy-phenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine

Systemtic Name: N-[(3-chloranyl-4-methoxy-phenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine Openeye Name: N-[(3-chloro-4-methoxy-phenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine CAS Name: N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-[4-(2-pyrimidinyl)-1-piperazinyl]-1-phthalazinamine IUPAC Name: N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine Traditional Name: (3-chloro-4-methoxy-benzyl)-[7-isocyano-4-[4-(2-pyrimidyl)piperazino]phthalazin-1-yl]amine Formula: C25H23ClN8O MolecularWeight: 486.95612

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)[N+]#[C-])N4CCN(CC4)C5=NC=CC=N5)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)[N+]#[C-])N4CCN(CC4)C5=NC=CC=N5)Cl

InChI

InChI=1S/C25H23ClN8O/c1-27-18-5-6-19-20(15-18)23(30-16-17-4-7-22(35-2)21(26)14-17)31-32-24(19)33-10-12-34(13-11-33)25-28-8-3-9-29-25/h3-9,14-15H,10-13,16H2,2H3,(H,30,31)