buparlisib   

GtoPdb Ligand ID: 7878

Synonyms: BKM 120 | BKM-120 | BKM120 | NVP-BKM120
Compound class: Synthetic organic
Comment: The discovery of buparlisib is described in [2] where it is compound 15. Buparlisib is a selective and orally bioavailable phosphoinositide 3-kinase (PI3K) inhibitor [2-3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 89.63
Molecular weight 410.17
XLogP 2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1ncc(c(c1)C(F)(F)F)c1cc(nc(n1)N1CCOCC1)N1CCOCC1
Isomeric SMILES Nc1ncc(c(c1)C(F)(F)F)c1cc(nc(n1)N1CCOCC1)N1CCOCC1
InChI InChI=1S/C18H21F3N6O2/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)
InChI Key CWHUFRVAEUJCEF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
International Nonproprietary Names
INN number INN
9546 buparlisib
Synonyms
BKM 120 | BKM-120 | BKM120 | NVP-BKM120
Comments
The discovery of buparlisib is described in [2] where it is compound 15. Buparlisib is a selective and orally bioavailable phosphoinositide 3-kinase (PI3K) inhibitor [2-3].
Database Links
CAS Registry No. 944396-07-0
ChEMBL Ligand CHEMBL2017974
GtoPdb PubChem SID 223366207
PubChem CID 16654980
RCSB PDB Ligand SD5
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