1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione , CAS No.361174-89-2

CAS: 361174-89-2 Cat. No.: D1229125 Molecular Weight: 458.6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C4=CC=CC=C4)CCCC5=CC=CC=C5
• IUPAC Name: 1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)purine-2,6-dione
• InChIKey: CCXHJGYWWTXPLW-UHFFFAOYSA-N
• INCHI: 1S/C26H30N6O2/c1-28-23-22(24(33)29(2)26(28)34)32(15-9-12-20-10-5-3-6-11-20)25(27-23)31-18-16-30(17-19-31)21-13-7-4-8-14-21/h3-8,10-11,13-14H,9,12,15-19H2,1-2H3
• Molecular Weight: 458.6

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Xanthines 6-oxopurines Alkaloids and derivatives Aniline and substituted anilines Dialkylarylamines Pyrimidones Aminoimidazoles N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Pyrimidone - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Urea - Tertiary amine - Lactam - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 458.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 458.243 Da
• Monoisotopic Mass: 458.243 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 714.000
• 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