ContaminantDB: Pirenperone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:03:13 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018185

Identification

Common Name

Pirenperone

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
R-47465Pirenperone	ChEMBL
3-(2-(4-(4-Fluorobenzoyl)piperidino)ethyl)-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one	MeSH
Pirenperone	MeSH

Chemical Formula

C₂₃H₂₄FN₃O₂

Average Molecular Mass

393.462 g/mol

Monoisotopic Mass

393.185 g/mol

CAS Registry Number

75444-65-4

IUPAC Name

3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Traditional Name

pirenperone

SMILES

CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2C=CC=CC2=N1

InChI Identifier

InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3

InChI Key

HXCNRYXBZNHDNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Pyridopyrimidine
Benzoyl
Aryl alkyl ketone
Fluorobenzene
Halobenzene
Pyrimidone
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Gamma-aminoketone
Piperidine
Pyridine
Pyrimidine
Benzenoid
Heteroaromatic compound
Lactam
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2.82	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.57	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.78 m³·mol⁻¹	ChemAxon
Polarizability	42.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2950000000-b51695a2ab92604de5ba	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0902000000-a9701f5697e9d6603881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0119000000-bb1b433d42c2724291c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007d-0984000000-d3cd90e8e678ac7206e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-c3a7126d39f7d50e203f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-0327c7b23e76c180ff36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-1459000000-694caa1c8d3e9f7c1966	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-4930000000-cc91e7a0514abf8f678c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0256592

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4681

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pirenperone (CHEM018185)

Structure for CHEM018185: Pirenperone