N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine , CAS No.5405-64-1

CAS: 5405-64-1 Cat. No.: N959805 Molecular Weight: 177.210

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)NC1=NC=NC2=C1C=NN2
• IUPAC Name: N-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: VKYPWJLCQAENHE-UHFFFAOYSA-N
• INCHI: 1S/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)
• Molecular Weight: 177.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines
      • Subclass Pyrazolo[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-d]pyrimidines
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Imidolactam - Pyrimidine - Azole - Pyrazole - 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 pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine 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: 177.210 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.101 Da
• Monoisotopic Mass: 177.101 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 172.000
• 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