Molecule ID: 73729049

IUPAC Name: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

Description: The molecule is a member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively. It has a role as an EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is a N-arylpiperazine, a member of phthalazines, an organochlorine compound and a cyanopyridine.

SMILES: C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1

SELFIES: [C][C@@H1][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2]

InChI: InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1

Molecular Properties:
- Polar Surface Area: 68.9 Ų
- LogP: 5.1