Molecule ID: 210332

IUPAC Name: 6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine

Description: The molecule is a member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has a role as an antineoplastic agent, a cell dedifferentiation agent, an adenosine A3 receptor antagonist and an Aurora kinase inhibitor. It is a member of purines, a member of morpholines, a secondary amino compound and a tertiary amino compound. It derives from a 9H-purine-2,6-diamine.

SMILES: c1nc2c(=NC3CCCCC3)[nH]c(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1

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

InChI: InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

Molecular Properties:
- Polar Surface Area: 91.0 Ų
- LogP: 3.9