Buparlisib hydrochlorideProduct ingredient for Buparlisib

Name
Buparlisib hydrochloride
Drug Entry
Buparlisib

Buparlisib has been used in trials studying the treatment and basic science of Lymphoma, Metastases, Lung Cancer, Solid Tumors, and Breast Cancer, among others.

Accession Number
DBSALT002043
Structure
Thumb
Synonyms
Buparlisib HCl
UNII
194LK4P5K1
CAS Number
1312445-63-8
Weight
Average: 446.86
Monoisotopic: 446.1444862
Chemical Formula
C18H22ClF3N6O2
InChI Key
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
IUPAC Name
5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine hydrochloride
SMILES
Cl.NC1=CC(=C(C=N1)C1=NC(=NC(=C1)N1CCOCC1)N1CCOCC1)C(F)(F)F
ChemSpider
28637800
ChEMBL
CHEMBL2364604
Predicted Properties
PropertyValueSource
Water Solubility0.81 mg/mLALOGPS
logP2.44ALOGPS
logP2.56ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)5.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.63 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity103.58 m3·mol-1ChemAxon
Polarizability39.25 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon