N-benzyl-1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine , CAS No.101716-06-7

CAS: 101716-06-7 Cat. No.: N937828 Molecular Weight: 335.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC2=C3C=NN(C3=NC=N2)C4=CC=C(C=C4)Cl
• IUPAC Name: N-benzyl-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: MYQLEZIRJKUQME-UHFFFAOYSA-N
• INCHI: 1S/C18H14ClN5/c19-14-6-8-15(9-7-14)24-18-16(11-23-24)17(21-12-22-18)20-10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,20,21,22)
• Molecular Weight: 335.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Benzylamines Secondary alkylarylamines Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Benzylamine - Secondary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound 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

Chemical and Physical Properties

• Molecular Weight: 335.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 335.094 Da
• Monoisotopic Mass: 335.094 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 395.000
• 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