Carbodenafil - ≥99% , CAS No.944241-52-5

CAS: 944241-52-5 Cat. No.: C1053119 Molecular Weight: 452.55 PubChem CID: 135564767

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)CC)OCC)C
• IUPAC Name: 5-[2-ethoxy-5-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• InChIKey: BNQTXDVBJLRWNB-UHFFFAOYSA-N
• INCHI: 1S/C24H32N6O3/c1-5-8-18-20-21(28(4)27-18)23(31)26-22(25-20)17-15-16(9-10-19(17)33-7-3)24(32)30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,31)
• Isomeric SMILES: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)CC)OCC)C
• PubChem CID: 135564767
• Molecular Weight: 452.55

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-alkylpiperazines 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-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyrimidine - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous amide - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organooxygen compound - 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: 452.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 452.254 Da
• Monoisotopic Mass: 452.254 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 738.000
• 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