(4-(Piperazin-1-yl)-6,7-dihydro-5H-benzo(6,7)cyclohepta(1,2-d)pyrimidin-2-yl)amine , CAS No.1027330-82-0

CAS: 1027330-82-0 Cat. No.: P1238583 Peso molecular: 295.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: C1CC2=CC=CC=C2C3=C(C1)C(=NC(=N3)N)N4CCNCC4
• IUPAC Name: 6-piperazin-1-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
• InChIKey: KUZRWWLVBUPCRK-UHFFFAOYSA-N
• INCHI: 1S/C17H21N5/c18-17-20-15-13-6-2-1-4-12(13)5-3-7-14(15)16(21-17)22-10-8-19-9-11-22/h1-2,4,6,19H,3,5,7-11H2,(H2,18,20,21)
• Peso molecular: 295.4

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: N-arylpiperazines
• Alternative Parents: Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Dialkylamines Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Primary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 295.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 295.18 Da
• Monoisotopic Mass: 295.18 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 370.000
• 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