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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:44:02 UTC
Update Date2021-09-26 22:57:31 UTC
HMDB IDHMDB0247677
Secondary Accession NumbersNone
Metabolite Identification
Common NameBuparlisib
DescriptionBuparlisib, also known as NVP-BKM120 or BKM 120, belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond. Based on a literature review a significant number of articles have been published on Buparlisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Buparlisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Buparlisib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
BKM 120ChEBI
NVP-BKM120ChEBI
BuparlisibMeSH
Chemical FormulaC18H21F3N6O2
Average Molecular Weight410.3935
Monoisotopic Molecular Weight410.167808561
IUPAC Name5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-imine
Traditional Name5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-1H-pyridin-2-imine
CAS Registry NumberNot Available
SMILES
FC(F)(F)C1=CC(=N)NC=C1C1=CC(=NC(=N1)N1CCOCC1)N1CCOCC1
InChI Identifier
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 KeyCWHUFRVAEUJCEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyridinylpyrimidines
Alternative Parents
Substituents
  • Pyridinylpyrimidine
  • Dialkylarylamine
  • Aminopyridine
  • Aminopyrimidine
  • Morpholine
  • Oxazinane
  • Pyridine
  • Imidolactam
  • Heteroaromatic compound
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organopnictogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Amine
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11666
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17588300
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosphoinositide 3-kinase inhibitor
METLIN IDNot Available
PubChem Compound16654980
PDB IDNot Available
ChEBI ID71954
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]