8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione , CAS No.442864-50-8

CAS: 442864-50-8 Cat. No.: E1260997 Molecular Weight: 396.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN1CCN(CC1)C2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C
• IUPAC Name: 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
• InChIKey: WRXSFBCYMQCEHM-UHFFFAOYSA-N
• INCHI: 1S/C21H28N6O2/c1-3-25-12-14-26(15-13-25)20-22-18-17(19(28)23-21(29)24(18)2)27(20)11-7-10-16-8-5-4-6-9-16/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,23,28,29)
• Molecular Weight: 396.5

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: Xanthines 6-oxopurines Alkaloids and derivatives Dialkylarylamines Pyrimidones N-alkylpiperazines Aminoimidazoles Benzene and substituted derivatives N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Lactams Trialkylamines Ureas Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Alkaloid or derivatives - Purine - Dialkylarylamine - Pyrimidone - N-alkylpiperazine - Aminoimidazole - Pyrimidine - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Imidazole - Azole - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen 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: 396.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 396.227 Da
• Monoisotopic Mass: 396.227 Da
• Topological Polar Surface Area: 73.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 588.000
• 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