Molecule ID: 177990

IUPAC Name: N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

Description: The molecule is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has a role as a corticotropin-releasing factor receptor antagonist. It is a pyrrolopyrimidine and a tertiary amino compound.

SMILES: CCCCN(CC)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C

SELFIES: [C][C][C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C]

InChI: InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3

Molecular Properties:
- Polar Surface Area: 34.0 Ų
- LogP: 6.6