5-Chloro-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine , CAS No.252722-86-4

CAS: 252722-86-4 Cat. No.: C1273894 Peso molecular: 236.7

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)C2=NC=NC3=C2C(=CN3)Cl
• IUPAC Name: 5-chloro-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
• InChIKey: ZYUZIQCTDGCTPB-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClN4/c12-8-6-13-10-9(8)11(15-7-14-10)16-4-2-1-3-5-16/h6-7H,1-5H2,(H,13,14,15)
• Peso molecular: 236.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Dialkylarylamines Aminopyrimidines and derivatives Substituted pyrroles Piperidines Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Dialkylarylamine - Aminopyrimidine - Aryl chloride - Aryl halide - Piperidine - Pyrimidine - Substituted pyrrole - Imidolactam - Pyrrole - Heteroaromatic compound - Azacycle - Amine - Organonitrogen compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 236.700 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 236.083 Da
• Monoisotopic Mass: 236.083 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• 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