8-(4-benzylpiperazin-1-yl)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione , CAS No.361174-94-9

CAS: 361174-94-9 Cat. No.: B1244962 Molecular Weight: 398.5

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)CC4=CC=CC=C4)CCOC
• IUPAC Name: 8-(4-benzylpiperazin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
• InChIKey: PTNKVAFPFUUWTR-UHFFFAOYSA-N
• INCHI: 1S/C20H26N6O3/c1-23-17-16(18(27)22-20(23)28)26(12-13-29-2)19(21-17)25-10-8-24(9-11-25)14-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,22,27,28)
• Molecular Weight: 398.5

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 Benzylamines Dialkylarylamines Phenylmethylamines N-alkylpiperazines Aralkylamines Pyrimidones N-substituted imidazoles Aminoimidazoles Heteroaromatic compounds Vinylogous amides Lactams Ureas Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Benzylamine - Phenylmethylamine - Dialkylarylamine - Pyrimidone - N-alkylpiperazine - Aralkylamine - Benzenoid - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous amide - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Dialkyl ether - Ether - Amine - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen 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: 398.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 398.207 Da
• Monoisotopic Mass: 398.207 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 591.000
• 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