1-(3-methylphenyl)-N-(2-pyridinylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine , CAS No.393820-44-5

CAS: 393820-44-5 Cat. No.: M988052 Molecular Weight: 316.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2C3=NC=NC(=C3C=N2)NCC4=CC=CC=N4
• IUPAC Name: 1-(3-methylphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: JQNVSBKRXFJQIQ-UHFFFAOYSA-N
• INCHI: 1S/C18H16N6/c1-13-5-4-7-15(9-13)24-18-16(11-23-24)17(21-12-22-18)20-10-14-6-2-3-8-19-14/h2-9,11-12H,10H2,1H3,(H,20,21,22)
• Molecular Weight: 316.400

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 2-pyridylmethylamines Toluenes Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - 2-pyridylmethylamine - Aminopyrimidine - Toluene - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - 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: 316.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 316.144 Da
• Monoisotopic Mass: 316.144 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 405.000
• 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