N-Benzyl-2-chloro-9-isopropyl-9H-purin-6-amine - ≥95% , CAS No.186692-41-1

CAS: 186692-41-1 Cat. No.: N724997 Molecular Weight: 301.78 PubChem CID: 10733091

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)N1C=NC2=C(N=C(N=C21)Cl)NCC3=CC=CC=C3
• IUPAC Name: N-benzyl-2-chloro-9-propan-2-ylpurin-6-amine
• InChIKey: NSQQTIIWZCVMRW-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClN5/c1-10(2)21-9-18-12-13(19-15(16)20-14(12)21)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,19,20)
• Isomeric SMILES: CC(C)N1C=NC2=C(N=C(N=C21)Cl)NCC3=CC=CC=C3
• PubChem CID: 10733091
• Molecular Weight: 301.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Benzylamines Aminopyrimidines and derivatives 2-halopyrimidines N-substituted imidazoles Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Benzylamine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 301.770 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 301.109 Da
• Monoisotopic Mass: 301.109 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 334.000
• 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