4-(4-Benzylpiperidin-1-yl)-1-methylpyrazolo[3,4-d]pyrimidine - ≥90% , CAS No.861211-59-8

CAS: 861211-59-8 Cat. No.: B965404 Molecular Weight: 307.4 PubChem CID: 1473102

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=N1)C(=NC=N2)N3CCC(CC3)CC4=CC=CC=C4
• IUPAC Name: 4-(4-benzylpiperidin-1-yl)-1-methylpyrazolo[3,4-d]pyrimidine
• InChIKey: HNDXZWKMORMHRA-UHFFFAOYSA-N
• INCHI: 1S/C18H21N5/c1-22-17-16(12-21-22)18(20-13-19-17)23-9-7-15(8-10-23)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
• Isomeric SMILES: CN1C2=C(C=N1)C(=NC=N2)N3CCC(CC3)CC4=CC=CC=C4
• PubChem CID: 1473102
• Molecular Weight: 307.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-benzylpiperidine - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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: 307.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 307.18 Da
• Monoisotopic Mass: 307.18 Da
• Topological Polar Surface Area: 46.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 376.000
• 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