GSK-J1SodiumSalt - ≥98% , CAS No.1797832-71-3

CAS: 1797832-71-3 Cat. No.: G1242674 Molecular Weight: 411.43 PubChem CID: 124202167

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)[O-])C4=CC=CC=N4.[Na+]
• IUPAC Name: sodium;3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
• InChIKey: RAIROFAAPRKDPT-UHFFFAOYSA-M
• INCHI: 1S/C22H23N5O2.Na/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27;/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26);/q;+1/p-1
• PubChem CID: 124202167
• Molecular Weight: 411.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Benzazepines Beta amino acids and derivatives Dialkylarylamines Secondary alkylarylamines Aminopyrimidines and derivatives Azepines Pyridines and derivatives Benzenoids Imidolactams Heteroaromatic compounds Carboxylic acid salts Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organic sodium salts Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Benzazepine - Beta amino acid or derivatives - Dialkylarylamine - Aminopyrimidine - Azepine - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Secondary amine - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Organic sodium salt - Organic salt - Organic oxide - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
• 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

• Molecular Weight: 411.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 411.167 Da
• Monoisotopic Mass: 411.167 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 524.000
• 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

XLogP3