GW833972A - Moligand™,≥99% , CAS No.1092502-33-4

CAS: 1092502-33-4 Cat. No.: G1017885 Molecular Weight: 444.24 EC Number: 682-931-8 PubChem CID: 71312007

GRADE & PURITY Moligand™, ≥99%

Synonyms

2-((3-Chlorophenyl)amino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride | GW 833972A

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Overview

GW 833972A is a selective CB₂ receptor agonist with pEC₅₀ of the human CB₂ receptor for GW 833972A of 7.3, and its selectivity for the CB₂ receptor is approximately 1000 times higher than that for the CB₁ receptor. GW 833972A inhibits induced neuronal depolarization and suppresses coughing caused by citric acid in guinea pig models. GW 833972A can be used for the study of chronic cough.

Specifications

Synonyms

2-((3-Chlorophenyl)amino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride | GW 833972A

Specifications & Purity

Moligand™, ≥99%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

AGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Cl)NC2=NC=C(C(=N2)C(F)(F)F)C(=O)NCC3=CC=NC=C3.Cl
• IUPAC Name: 2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide;hydrochloride
• InChIKey: UBHSVFAUAKIVKL-UHFFFAOYSA-N
• INCHI: 1S/C18H13ClF3N5O.ClH/c19-12-2-1-3-13(8-12)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-11-4-6-23-7-5-11;/h1-8,10H,9H2,(H,24,28)(H,25,26,27);1H
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)NC2=NC=C(C(=N2)C(F)(F)F)C(=O)NCC3=CC=NC=C3.Cl
• WGK Germany: 3
• PubChem CID: 71312007
• Molecular Weight: 444.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxamides
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Chlorobenzenes Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides Organofluorides Organooxygen compounds Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinecarboxamide - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Alkyl fluoride - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxamides. These are compounds containing a pyrimidine ring which bears a carboxamide.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 444.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 443.053 Da
• Monoisotopic Mass: 443.053 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 518.000
• 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: 2

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