1-(5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide , CAS No.477238-45-2

CAS: 477238-45-2 Cat. No.: D934330 Molecular Weight: 397.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)N)C2=NC=NC3=C2C(=CN3C4=CC=CC=C4)C5=CC=CC=C5
• IUPAC Name: 1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• InChIKey: HCPKFMBBCGITEV-UHFFFAOYSA-N
• INCHI: 1S/C24H23N5O/c25-22(30)18-11-13-28(14-12-18)23-21-20(17-7-3-1-4-8-17)15-29(24(21)27-16-26-23)19-9-5-2-6-10-19/h1-10,15-16,18H,11-14H2,(H2,25,30)
• Molecular Weight: 397.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Piperidinecarboxamides Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrole - 1-phenylpyrrole - Pyrrolo[2,3-d]pyrimidine - Piperidinecarboxamide - Pyrrolopyrimidine - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Piperidine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 397.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 397.19 Da
• Monoisotopic Mass: 397.19 Da
• Topological Polar Surface Area: 77.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 580.000
• 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