N-(3-(8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-ylamino)phenyl)acetamide , CAS No.948575-39-1

CAS: 948575-39-1 Cat. No.: N953420 Peso molecular: 384.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=CC=CC(=C1)NC2=NC3=C(C=NN3C(=N2)NC4=CC=CC=C4)C#N
• IUPAC Name: N-[3-[(4-anilino-8-cyanopyrazolo[1,5-a][1,3,5]triazin-2-yl)amino]phenyl]acetamide
• InChIKey: QVKXQLGRDOMAGC-UHFFFAOYSA-N
• INCHI: 1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
• Peso molecular: 384.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Pyrazolo[1,5-a][1,3,5]triazines Pyrazolotriazines 1,3,5-triazine-2,4-diamines Aniline and substituted anilines 1,3,5-triazines Heteroaromatic compounds Acetamides Pyrazoles Secondary carboxylic acid amides Amino acids and derivatives Nitriles Azacyclic compounds Secondary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Pyrazolo[1,5-a][1,3,5]triazine - Pyrazolotriazine - 2,4-diamine-s-triazine - Aniline or substituted anilines - N-arylamide - Amino-1,3,5-triazine - Aminotriazine - 1,3,5-triazine - Triazine - Azole - Pyrazole - Heteroaromatic compound - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 384.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 384.145 Da
• Monoisotopic Mass: 384.145 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 615.000
• 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