Cyclopentynafil - ≥95% , CAS No.1173706-34-7

CAS: 1173706-34-7 Cat. No.: C1260257 Fórmula: C₂₆H₃₆N₆O₄S Peso molecular: 528.7

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C5CCCC5)OCC)C
• IUPAC Name: 5-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• InChIKey: HXKIXTHMBBUCQE-UHFFFAOYSA-N
• INCHI: 1S/C26H36N6O4S/c1-4-8-21-23-24(30(3)29-21)26(33)28-25(27-23)20-17-19(11-12-22(20)36-5-2)37(34,35)32-15-13-31(14-16-32)18-9-6-7-10-18/h11-12,17-18H,4-10,13-16H2,1-3H3,(H,27,28,33)
• Peso molecular: 528.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Pyrazolopyrimidines Phenol ethers Phenoxy compounds Alkyl aryl ethers N-alkylpiperazines Pyrimidones Organosulfonamides Heteroaromatic compounds Sulfonyls Pyrazoles Vinylogous amides Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Pyrazolopyrimidine - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - N-alkylpiperazine - Pyrimidine - 1,4-diazinane - Organosulfonic acid amide - Piperazine - Sulfonyl - Pyrazole - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Azole - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Propriedades químicas e físicas

• Peso molecular: 528.700 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 528.252 Da
• Monoisotopic Mass: 528.252 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 941.000
• 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