3-Methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile , CAS No.354131-66-1

CAS: 354131-66-1 Cat. No.: M958857 Molecular Weight: 367.400 EC Number: 164-086-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=NC3=CC=CC=C3N2C(=C1)N4CCN(CC4)C5=CC=CC=C5)C#N
• IUPAC Name: 3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
• InChIKey: XXEYDWQRVNODFO-UHFFFAOYSA-N
• INCHI: 1S/C23H21N5/c1-17-15-22(27-13-11-26(12-14-27)18-7-3-2-4-8-18)28-21-10-6-5-9-20(21)25-23(28)19(17)16-24/h2-10,15H,11-14H2,1H3
• Molecular Weight: 367.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Pyridinylpiperazines
          • Level6 5-piperazinylimidazo[1,2-a]pyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Pyridinylpiperazines
• Direct Parent: 5-piperazinylimidazo[1,2-a]pyridines
• Alternative Parents: Phenylpiperazines N-arylpiperazines Imidazo[1,2-a]pyridines Benzimidazoles Dialkylarylamines Aniline and substituted anilines Methylpyridines Aminopyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-piperazinylimidazo[1,2-a]pyridine - Phenylpiperazine - N-arylpiperazine - Imidazo[1,2-a]pyridine - Benzimidazole - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Methylpyridine - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyridine - Azole - Imidazole - Heteroaromatic compound - Tertiary amine - Nitrile - Carbonitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 5-piperazinylimidazo[1,2-a]pyridines. These are aromatic heteropolycyclic compounds containing a piperidine ring that is N-linked to the 5-position of an imidazo[1,2-a]pyridine ring system.
• 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: 367.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 367.18 Da
• Monoisotopic Mass: 367.18 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 585.000
• 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