HIT ID: HIT212673415
Cas No: 1532533-78-0
分子式: C31H25ClF3N5O3
分子量: 608.02
常用名: Umbralisib hydrochloride
氢键受体数 (HBA): 7
氢键供体数 (HBD): 1
LogP: 6.1342435
IUPAC: 2-[(1S)-1-{4-amino-3-[3-fluoro-4-(propan-2-yloxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one hydrochloride
IUPAC: 2-[(1S)-1-{4-amino-3-[3-fluoro-4-(propan-2-yloxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one hydrochloride
SMILES: Cl.CC(C)Oc1ccc(cc1F)-c1nn([C@@H](C)c2oc3ccc(F)cc3c(=O)c2-c2cccc(F)c2)c2ncnc(N)c12
SMILES: Cl.CC(C)Oc1ccc(cc1F)-c1nn([C@@H](C)c2oc3ccc(F)cc3c(=O)c2-c2cccc(F)c2)c2ncnc(N)c12
InChI key: QGVUVMVWYWMZIR-NTISSMGPSA-N
