4-(Piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine - ≥95% , CAS No.853687-31-7

CAS: 853687-31-7 Cat. No.: P1046203 PubChem CID: 4371378

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=NC=NC3=C2C=NN3
• IUPAC Name: 4-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidine
• InChIKey: NFHSFWKTBQIKAE-UHFFFAOYSA-N
• INCHI: 1S/C9H12N6/c1-3-15(4-2-10-1)9-7-5-13-14-8(7)11-6-12-9/h5-6,10H,1-4H2,(H,11,12,13,14)
• Isomeric SMILES: C1CN(CCN1)C2=NC=NC3=C2C=NN3
• Alternate CAS: 853687-31-7
• PubChem CID: 4371378

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Dialkylarylamine - Aminopyrimidine - Imidolactam - Pyrimidine - Azole - Heteroaromatic compound - Pyrazole - Secondary aliphatic amine - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 204.230 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 204.112 Da
• Monoisotopic Mass: 204.112 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• 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