Molecule ID: 44472635

IUPAC Name: (6S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

Description: The molecule is a pyrrolopyrimidine obtained by formal condensation of the carboxy group of (6S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid with the amino group of (R)-[(2R,5S)-5-(4-aminobenzyl)pyrrolidin-2-yl](phenyl)methanol. It is a beta3-adrenergic receptor agonist currently in clinical development for the treatment of patients with overactive bladder. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a member of pyrrolidines, a member of benzenes, a secondary carboxamide, a pyrrolopyrimidine and a secondary amine.

SMILES: O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21

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

InChI: InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 94.0 Ų
- LogP: 1.8