4-(4-(4-methoxyphenyl)piperazin-1-yl)-1-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidine , CAS No.393846-05-4

CAS: 393846-05-4 Cat. No.: M938131 Peso molecular: 400.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)N2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)C5=CC=C(C=C5)OC
• IUPAC Name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine
• InChIKey: TTYFPQKRKFSUNY-UHFFFAOYSA-N
• INCHI: 1S/C23H24N6O/c1-17-4-3-5-19(14-17)29-23-21(15-26-29)22(24-16-25-23)28-12-10-27(11-13-28)18-6-8-20(30-2)9-7-18/h3-9,14-16H,10-13H2,1-2H3
• Peso molecular: 400.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Phenylpyrazoles Pyrazolo[3,4-d]pyrimidines Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Toluenes Alkyl aryl ethers Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Phenylpyrazole - Aminophenyl ether - Pyrazolopyrimidine - Pyrazolo[3,4-d]pyrimidine - Methoxyaniline - Phenoxy compound - Tertiary aliphatic/aromatic amine - Phenol ether - Anisole - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Aminopyrimidine - Toluene - Alkyl aryl ether - Benzenoid - Imidolactam - Pyrimidine - Monocyclic benzene moiety - Azole - Pyrazole - Heteroaromatic compound - Tertiary amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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

Propiedades químicas y físicas

• Peso molecular: 400.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 400.201 Da
• Monoisotopic Mass: 400.201 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 548.000
• 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