CAS 1312445-63-8 Buparlisib Hydrochloride (HCID 66577015)

Substructure search Find similar structures

Basic information

CAS: 1312445-63-8
Standard SMILES: Cl.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: DGPLYAXBXJXEID-UHFFFAOYSA-N
Molecular formula: C18H22ClF3N6O2
Average molar mass: 446.9 g/mol
Monoisotopic mass: 446.14448628

Names & identifiers

Preferred name: Buparlisib Hydrochloride
IUPAC: 5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;hydrochloride
English name: Buparlisib Hydrochloride
Molecular formula: C18H22ClF3N6O2
Molecular weight: 446.86

Names & synonyms

1312445-63-8Buparlisib hydrochlorideBuparlisib hydrochloride [USAN]BKM-120AAA194LK4P5K1DTXSID50156980BUPARLISIB HYDROCHLORIDE [JAN]BUPARLISIB HYDROCHLORIDE [WHO-DD]2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-, hydrochloride (1:1)5-(2,6-Bis(morpholin-4-yl)pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine monohydrochloride5-[2,6-Bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine monohydrochlorideRefChem:570493

Show more names

CS-2154BKM 120AAANVP-BKM120 HClBuparlisib HClBKM-120 (HCl salt)NVP-BKM120 HCl saltBKM120 hydrochlorideBKM-120 hydrochlorideBKM 120 hydrochlorideNVP-BKM120 (HYDROCHLORI

DTXCID0079471NVP-BKM120 HydrochlorideBuparlisib (Hydrochloride)NVP-BKM120 (Hydrochloride)BKM120-AAA5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;hydrochlorideBKM120 (Hydrochloride); NVP-BKM120 (Hydrochloride)UNII-194LK4P5K1

Properties

Computed structural properties

Topological polar surface area: 89.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 11
Rotatable bonds: 3
Heavy atoms: 30
Formal charge: 0
Complexity: 530

Physicochemical properties

storage temp.: -20 °C · Store at -20°C
solubility: 44.7 mg/mL · ≥44.7 mg/mL in DMSO; ≥52.8 mg/mL in H2O with gentle warming; ≥96 mg/mL in EtOH with gentle warming
form: solid
color: White to yellow
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
InChIKey: DGPLYAXBXJXEID-UHFFFAOYSA-N
SMILES: C(C1=CC(N)=NC=C1C1=NC(N2CCOCC2)=NC(N2CCOCC2)=C1)(F)(F)F.Cl
FDA UNII: 194 LK4P5K1 · 194LK4P5K1
Symbol(GHS): 8 · GHS08,GHS09,GHS06
Signal word: Danger
Hazard statements: 372 · H372-H400-H341-H300-H411
Precautionary statements: 260 · P260-P264-P270-P314-P501-P264-P270-P301+P310-P321-P330-P405-P501-P273-P391-P501-P201-P202-P281-P308+P313-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P203, P260, P264, P270, P273, P280, P301+P316, P318, P319, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 2 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS08,GHS09,GHS06
Hazard statements: H372-H400-H341-H300-H411
Precautionary statements: P260-P264-P270-P314-P501-P264-P270-P301+P310-P321-P330-P405-P501-P273-P391-P501-P201-P202-P281-P308+P313-P405-P501

Chemistry & industry

Applications · 1 item

UsesNVP-BKM 120-d16 Hydrochloride is the salt, labeled analogue of NVP-BKM 120 (N925760), a novel anti-tumor active compound that is selective in that it inhibits specifically PI3 kinase activating cell death in glioma cells. Glioma cells being those that proliferate from tumors in the brain or the spine.