GSK621 - ≥97% , CAS No.1346607-05-3

CAS: 1346607-05-3 Cat. No.: G413867 Molecular Weight: 489.91

GRADE & PURITY ≥97%

Synonyms

6-​chloro-​5-​(2'-​hydroxy-​3'-​methoxy[1,​1'-​biphenyl]​-​4-​yl)​-​3-​(3-​methoxyphenyl)​-1H-​Pyrrolo[3,​2-​d]​pyrimidine-​2,​4(3H,​5H)​-​dione | 6-Chloro-5-(2′-hydroxy-3′-methoxy-[1,1′-biphenyl]-4-yl)-3-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrolo[3,2-d]pyr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-​chloro-​5-​(2'-​hydroxy-​3'-​methoxy[1, ​1'-​biphenyl]​-​4-​yl)​-​3-​(3-​methoxyphenyl)​-1H-​Pyrrolo[3, ​2-​d]​pyrimidine-​2, ​4(3H, ​5H)​-​dione | 6-Chloro-5-(2′-hydroxy-3′-methoxy-[1, 1′-biphenyl]-4-yl)-3-(3-methoxyphenyl)-1, 5-dihydro-2H-pyrrolo[3, 2-d]pyr

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

GSK621 is a specific and potent AMPK activator.

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

≥97%

Names and Identifiers

• Pubchem Sid: 488201672
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201672
• Canonical Smiles: COC1=CC=CC(=C1)N2C(=O)C3=C(C=C(N3C4=CC=C(C=C4)C5=C(C(=CC=C5)OC)O)Cl)NC2=O
• IUPAC Name: 6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• InChIKey: KURYSXLJGKKDHT-UHFFFAOYSA-N
• INCHI: 1S/C26H20ClN3O5/c1-34-18-6-3-5-17(13-18)30-25(32)23-20(28-26(30)33)14-22(27)29(23)16-11-9-15(10-12-16)19-7-4-8-21(35-2)24(19)31/h3-14,31H,1-2H3,(H,28,33)
• Isomeric SMILES: COC1=CC=CC(=C1)N2C(=O)C3=C(C=C(N3C4=CC=C(C=C4)C5=C(C(=CC=C5)OC)O)Cl)NC2=O
• Molecular Weight: 489.91
• Reaxy-Rn: 22062809
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22062809&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Methoxyphenols Alpha amino acids and derivatives Pyrrolopyrimidines Phenoxy compounds Methoxybenzenes Anisoles Pyrimidones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids N-acyl amines Hydropyrimidines Vinylogous amides Heteroaromatic compounds Dicarboximides Trialkylamines Organic carbonic acids and derivatives Lactams Vinyl chlorides Enamines Chloroalkenes Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrole - Methoxyphenol - Alpha-amino acid or derivatives - Pyrrolopyrimidine - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Pyrimidone - Phenol - Alkyl aryl ether - Benzenoid - Pyrimidine - N-acyl-amine - 1,2,3,4-tetrahydropyrimidine - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Dicarboximide - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Lactam - Amino acid or derivatives - Azacycle - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Ether - Enamine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN 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

• Solubility: Solubility (25°C) In vitro DMSO: 97 mg/mL (197.99 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 489.900 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 489.109 Da
• Monoisotopic Mass: 489.109 Da
• Topological Polar Surface Area: 93.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 778.000
• 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