Molecule ID: 11647397

IUPAC Name: 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine

Description: The molecule is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound.

SMILES: COc1ccc(Nc2ncc3[nH]c(=Nc4ccccc4F)n(C4CCCC4)c3n2)cc1

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

InChI: InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)

Molecular Properties:
- Polar Surface Area: 76.9 Ų
- LogP: 5.0