7-Benzyl-8-(4-(4-methoxy-PH)-1-piperazinyl)-3-ME-3,7-dihydro-1H-purine-2,6-dione , CAS No.331666-83-2

CAS: 331666-83-2 Cat. No.: B1273139 Molecular Weight: 446.5 EC Number: 648-608-0

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C4=CC=C(C=C4)OC)CC5=CC=CC=C5
• IUPAC Name: 7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
• InChIKey: OELKXGLGJOJRFG-UHFFFAOYSA-N
• INCHI: 1S/C24H26N6O3/c1-27-21-20(22(31)26-24(27)32)30(16-17-6-4-3-5-7-17)23(25-21)29-14-12-28(13-15-29)18-8-10-19(33-2)11-9-18/h3-11H,12-16H2,1-2H3,(H,26,31,32)
• Molecular Weight: 446.5

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Xanthines 6-oxopurines Alkaloids and derivatives Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyrimidones Aminoimidazoles N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Lactams Ureas Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Aminophenyl ether - Purine - Methoxyaniline - Alkaloid or derivatives - Anisole - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Benzenoid - Monocyclic benzene moiety - Aminoimidazole - Pyrimidine - N-substituted imidazole - Azole - Vinylogous amide - Heteroaromatic compound - Imidazole - Lactam - Tertiary amine - Urea - Ether - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Organic oxygen compound - Organopnictogen compound - 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: 446.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 446.207 Da
• Monoisotopic Mass: 446.207 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 700.000
• 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