GSK3beta Inhibitor XVIII - ≥99% , CAS No.1139875-74-3

CAS: 1139875-74-3 Cat. No.: G972003 Molecular Weight: 413.900

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)C2=C(C=C(C=C2)NC3=NC=CC(=N3)C4=CC=CS4)Cl
• IUPAC Name: [2-chloro-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• InChIKey: CLDIUVXCUVQLGD-UHFFFAOYSA-N
• INCHI: 1S/C20H20ClN5OS/c1-25-8-10-26(11-9-25)19(27)15-5-4-14(13-16(15)21)23-20-22-7-6-17(24-20)18-3-2-12-28-18/h2-7,12-13H,8-11H2,1H3,(H,22,23,24)
• Molecular Weight: 413.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives N-methylpiperazines Chlorobenzenes Aryl chlorides Vinylogous halides Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - N-alkylpiperazine - N-methylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Pyrimidine - Heteroaromatic compound - Vinylogous halide - Thiophene - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organohalogen compound - Organochloride - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the 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

• Molecular Weight: 413.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 413.108 Da
• Monoisotopic Mass: 413.108 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 533.000
• 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