Molecule ID: 78319901

IUPAC Name: (2R,6S)-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine

Description: The molecule is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a member of pyrimidines, a member of morpholines, a member of cyclopropanes, an aromatic ether and a tertiary amino compound.

SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1

SELFIES: [C][C@@H1][C][N][Branch2][Ring2][Branch1][C][=C][C][Branch2][Ring1][=Branch2][C][=N][NH1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=C][Ring1][O][=N][C][=N][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][O]

InChI: InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+

Molecular Properties:
- Polar Surface Area: 76.2 Ų
- LogP: 3.2