4'-Chloro-4,7'-bi-7H-pyrrolo[2,3-d]pyrimidine , CAS No.134965-85-8

CAS: 134965-85-8 Cat. No.: C966018 Molecular Weight: 270.680 EC Number: 851-006-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CNC2=C1C(=NC=N2)N3C=CC4=C3N=CN=C4Cl
• IUPAC Name: 4-chloro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolo[2,3-d]pyrimidine
• InChIKey: VKXBNSZBGQFCPE-UHFFFAOYSA-N
• INCHI: 1S/C12H7ClN6/c13-9-7-2-4-19(11(7)17-5-15-9)12-8-1-3-14-10(8)16-6-18-12/h1-6H,(H,14,16,18)
• Molecular Weight: 270.680

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Halopyrimidines Substituted pyrroles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Halopyrimidine - Substituted pyrrole - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 270.680 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 270.042 Da
• Monoisotopic Mass: 270.042 Da
• Topological Polar Surface Area: 72.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 342.000
• 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