(4-(5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)(furan-2-yl)methanone , CAS No.433700-35-7

CAS: 433700-35-7 Cat. No.: F1251723 Molecular Weight: 408.5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=C3C(=CSC3=NC=N2)C4=CC=C(C=C4)F)C(=O)C5=CC=CO5
• IUPAC Name: [4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
• InChIKey: NBKLIXUDARPGEI-UHFFFAOYSA-N
• INCHI: 1S/C21H17FN4O2S/c22-15-5-3-14(4-6-15)16-12-29-20-18(16)19(23-13-24-20)25-7-9-26(10-8-25)21(27)17-2-1-11-28-17/h1-6,11-13H,7-10H2
• Molecular Weight: 408.5

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: Thienopyrimidines 2-heteroaryl carboxamides Dialkylarylamines Furoic acid and derivatives Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Thiophenes Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Thienopyrimidine - 2-heteroaryl carboxamide - Furoic acid or derivatives - Dialkylarylamine - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Furan - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiophene - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen 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: 408.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 408.106 Da
• Monoisotopic Mass: 408.106 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 583.000
• 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