3-iodo-3H-Pyrazolo[3,4-d]pyrimidin-4-amine - ≥95% , CAS No.570409-85-7

CAS: 570409-85-7 Cat. No.: I1051515 Molecular Weight: 261.019 PubChem CID: 56924488

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC(=C2C(N=NC2=N1)I)N
• IUPAC Name: 3-iodo-3H-pyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: VTOKBIDGOAGKEO-UHFFFAOYSA-N
• INCHI: 1S/C5H4IN5/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1,3H,(H2,7,8,9)
• Isomeric SMILES: C1=NC(=C2C(N=NC2=N1)I)N
• PubChem CID: 56924488
• Molecular Weight: 261.019

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyrimidines
• Alternative Parents: Aminopyrimidines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organoiodides Hydrocarbon derivatives Alkyl iodides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyrimidine - Aminopyrimidine - Pyrimidine - Imidolactam - Pyrazole - Heteroaromatic compound - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Alkyl halide - Primary amine - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl iodide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
• 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: 261.019 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 260.951 Da
• Monoisotopic Mass: 260.951 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 184.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1