4-Chloro-5-iodo-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine - ≥95% , CAS No.911397-54-1

CAS: 911397-54-1 Cat. No.: C1061136 Molecular Weight: 443.68 PubChem CID: 44228964

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)I
• IUPAC Name: 4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• InChIKey: CEZDADICECYSPS-UHFFFAOYSA-N
• INCHI: 1S/C15H15ClIN5O/c1-7-4-19-10(8(2)12(7)23-3)6-22-5-9(17)11-13(16)20-15(18)21-14(11)22/h4-5H,6H2,1-3H3,(H2,18,20,21)
• Isomeric SMILES: CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)I
• PubChem CID: 44228964
• Molecular Weight: 443.68

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: Methylpyridines Halopyrimidines Aminopyrimidines and derivatives Alkyl aryl ethers Substituted pyrroles Aryl iodides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organoiodides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Alkyl aryl ether - Aminopyrimidine - Methylpyridine - Halopyrimidine - Aryl chloride - Aryl halide - Aryl iodide - Substituted pyrrole - Pyrimidine - Pyridine - Heteroaromatic compound - Pyrrole - Azacycle - Ether - Organoiodide - Organochloride - Organohalogen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 443.670 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 443.001 Da
• Monoisotopic Mass: 443.001 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 419.000
• 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