4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide - ≥99% , CAS No.1158838-43-7

CAS: 1158838-43-7 Cat. No.: A1014404 PubChem CID: 42628077

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F
• IUPAC Name: 4-[[2-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-(2-chlorophenyl)benzamide
• InChIKey: GAAHSFKFIMENOG-UHFFFAOYSA-N
• INCHI: 1S/C31H29ClFN7O3/c1-20(41)39-14-16-40(17-15-39)28(42)18-21-6-10-24(11-7-21)36-31-34-19-26(33)29(38-31)35-23-12-8-22(9-13-23)30(43)37-27-5-3-2-4-25(27)32/h2-13,19H,14-18H2,1H3,(H,37,43)(H2,34,35,36,38)
• Isomeric SMILES: CC(=O)N1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F
• Alternate CAS: 1158838-43-7
• PubChem CID: 42628077

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylacetamides Benzamides Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Chlorobenzenes Halopyrimidines Aryl chlorides Aryl fluorides Piperazines Imidolactams Acetamides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Tertiary amines Amino acids and derivatives Azacyclic compounds Secondary amines Carbonyl compounds Organochlorides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenylacetamide - Benzoic acid or derivatives - Benzamide - Aniline or substituted anilines - Benzoyl - Halopyrimidine - Aminopyrimidine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Imidolactam - Aryl halide - Piperazine - 1,4-diazinane - Pyrimidine - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary amine - Organoheterocyclic compound - Azacycle - Amine - Organohalogen compound - Carbonyl group - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 602.100 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 601.2 Da
• Monoisotopic Mass: 601.2 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 938.000
• 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