8-(4-benzylpiperazin-1-yl)-3-methyl-7-pentyl-1H-purine-2,6(3H,7H)-dione , CAS No.361174-78-9

CAS: 361174-78-9 Cat. No.: B1240770 Peso molecular: 410.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCCCCN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C
• IUPAC Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-pentylpurine-2,6-dione
• InChIKey: PUHPJZDSMWUOBY-UHFFFAOYSA-N
• INCHI: 1S/C22H30N6O2/c1-3-4-8-11-28-18-19(25(2)22(30)24-20(18)29)23-21(28)27-14-12-26(13-15-27)16-17-9-6-5-7-10-17/h5-7,9-10H,3-4,8,11-16H2,1-2H3,(H,24,29,30)
• Peso molecular: 410.5

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: Xanthines 6-oxopurines Alkaloids and derivatives Benzylamines Dialkylarylamines Phenylmethylamines N-alkylpiperazines Aralkylamines Pyrimidones N-substituted imidazoles Aminoimidazoles Heteroaromatic compounds Vinylogous amides Lactams Ureas Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Phenylmethylamine - Benzylamine - Dialkylarylamine - Pyrimidone - N-alkylpiperazine - Aralkylamine - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Aminoimidazole - Pyrimidine - Vinylogous amide - Imidazole - Heteroaromatic compound - Azole - Urea - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 410.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 410.243 Da
• Monoisotopic Mass: 410.243 Da
• Topological Polar Surface Area: 73.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 602.000
• 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