Desmethyl Carbodenafil - ≥98% , CAS No.147676-79-7

CAS: 147676-79-7 Cat. No.: D980849 Molecular Weight: 438.52 PubChem CID: 135430839

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)C)OCC)C
• IUPAC Name: 5-[2-ethoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• InChIKey: RIFGMSHSTNMHMS-UHFFFAOYSA-N
• INCHI: 1S/C23H30N6O3/c1-5-7-17-19-20(28(4)26-17)22(30)25-21(24-19)16-14-15(8-9-18(16)32-6-2)23(31)29-12-10-27(3)11-13-29/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,30)
• Isomeric SMILES: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)C)OCC)C
• PubChem CID: 135430839
• Molecular Weight: 438.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyrimidines
• Alternative Parents: Benzamides Benzoyl derivatives Phenol ethers Phenoxy compounds Alkyl aryl ethers N-methylpiperazines Pyrimidones Heteroaromatic compounds Vinylogous amides Tertiary carboxylic acid amides Pyrazoles Amino acids and derivatives Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Pyrazolopyrimidine - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Pyrimidone - N-methylpiperazine - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyrimidine - Vinylogous amide - Azole - Tertiary carboxylic acid amide - Pyrazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
• 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: 438.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 438.238 Da
• Monoisotopic Mass: 438.238 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 723.000
• 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