N-Desmethyl Pimavanserin - ≥98% , CAS No.639863-77-7

CAS: 639863-77-7 Cat. No.: N651603 Molecular Weight: 413.53 PubChem CID: 25207724

GRADE & PURITY ≥98%

Synonyms

DTXSID601127221 | UNII-CXL6LOR95E | 1-[(4-Fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]-1-(4-piperidyl)urea | N-Desmethyl-pimavanserin | Urea, N-((4-fluorophenyl)methyl)-N'-((4-(2-methylpropoxy)phenyl)methyl)-N-4-piperidinyl- | N-Desmethyl Pimavanser

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

N-Desmethyl Pimavanserin is the active metabolite of Pimavanserin. Pimavanserin is a selective inverse agonist of the 5-HT2A receptor with pIC 50 and pK d of 8.73 and 9.3, respectively.

In Vitro

The mean plasma half-lives for Pimavanserin and its metabolite N-Desmethyl Pimavanserin (AC-279) are 57 hours and 200 hours, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

DTXSID601127221 | UNII-CXL6LOR95E | 1-[(4-Fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]-1-(4-piperidyl)urea | N-Desmethyl-pimavanserin | Urea, N-((4-fluorophenyl)methyl)-N'-((4-(2-methylpropoxy)phenyl)methyl)-N-4-piperidinyl- | N-Desmethyl Pimavanser

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

N-Desmethyl Pimavanserin is the active metabolite of Pimavanserin. Pimavanserin is a selective inverse agonist of the 5-HT2A receptor with pIC 50 and pK d of 8.73 and 9.3, respectively.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCNCC3
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea
• InChIKey: CJAUQHPXNICIJI-UHFFFAOYSA-N
• INCHI: 1S/C24H32FN3O2/c1-18(2)17-30-23-9-5-19(6-10-23)15-27-24(29)28(22-11-13-26-14-12-22)16-20-3-7-21(25)8-4-20/h3-10,18,22,26H,11-17H2,1-2H3,(H,27,29)
• Isomeric SMILES: CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCNCC3
• PubChem CID: 25207724
• Molecular Weight: 413.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fluorobenzenes Alkyl aryl ethers Piperidines Aryl fluorides Ureas Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - Urea - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (302.28 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 413.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 413.248 Da
• Monoisotopic Mass: 413.248 Da
• Topological Polar Surface Area: 53.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 497.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1