Buparlisib hydrochloride (JAN/USAN)

Properties Image MNX_ID MNXM152959 reference keggD:D10609 formula C18H22ClF3N6O2 global charge 0 mol weight 446.861 InChIKey DGPLYAXBXJXEID-UHFFFAOYSA-N InChI InChI=1S/C18H21F3N6O2.ClH/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27;/h9-11H,1-8H2,(H2,22,23);1H SMILES Cl.NC1=CC(C(F)(F)F)=C(C2=NC(N3CCOCC3)=NC(N3CCOCC3)=C2)C=N1 MNX internals InChI (mnx) InChI=1/C18H21F3N6O2.ClH/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27;/h9-11H,1-8H2,(H2,22,23);1H SMILES (mnx) [CH2:1]1[CH2:5][O:28][CH2:6][CH2:2][N:26]1[C:16]1=[N:25][C:17]([N:27]2[CH2:3][CH2:7][O:29][CH2:8][CH2:4]2)=[N:24][C:14]([C:12]2=[CH:11][NH:23][C:15](=[NH:22])[CH:9]=[C:13]2[C:18]([F:19])([F:20])[F:21])=[CH:10]1.[ClH:30]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0