3-Bromo-1-(tert-butyl)-1H-pyrazolo[3，4-d]pyrimidin-4-amine - ≥98% , CAS No.862728-61-8

CAS: 862728-61-8 Cat. No.: B734351 Peso molecular: 270.13 Número EC: 692-617-2 PubChem CID: 58597145

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)N1C2=NC=NC(=C2C(=N1)Br)N
• IUPAC Name: 3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: SOSYGGKAIVNKLX-UHFFFAOYSA-N
• INCHI: 1S/C9H12BrN5/c1-9(2,3)15-8-5(6(10)14-15)7(11)12-4-13-8/h4H,1-3H3,(H2,11,12,13)
• Isómeros SMILES: CC(C)(C)N1C2=NC=NC(=C2C(=N1)Br)N
• PubChem CID: 58597145
• Peso molecular: 270.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrazolopyrimidines
      • Subclass Pyrazolo[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrazolopyrimidines
• Subclass: Pyrazolo[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-d]pyrimidines
• Alternative Parents: Aminopyrimidines and derivatives Imidolactams Aryl bromides Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Aminopyrimidine - Aryl bromide - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organobromide - Organohalogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine 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

Propiedades químicas y físicas

• Peso molecular: 270.130 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 269.028 Da
• Monoisotopic Mass: 269.028 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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