Molecule ID: 409805

IUPAC Name: 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine

Description: The molecule is an aminopyrimidine that is 6-methylpyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(diethylamino)pentan-2-yl and 4-amino-2-methylquinolin-6-yl groups respectively. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, a muscarinic antagonist and an apoptosis inducer. It is an aminoquinoline, an aminopyrimidine, a primary amino compound, a secondary amino compound and a tertiary amino compound.

SMILES: CCN(CC)CCCC(C)N=c1[nH]c(C)cc(=Nc2ccc3nc(C)cc(N)c3c2)[nH]1

SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][=C][NH1][C][Branch1][C][C][=C][C][=Branch2][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][NH1][Ring2][Ring1][Ring2]

InChI: InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30)

Molecular Properties:
- Polar Surface Area: 92.0 Ų
- LogP: 4.7