N5-(2,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidine-4,5-diamine , CAS No.338403-46-6

CAS: 338403-46-6 Cat. No.: N1018429 PubChem CID: 135438582

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)Cl)NN2C=NC3=C(C2=N)C=NN3
• IUPAC Name: N-(2,4-dichlorophenyl)-4-imino-1H-pyrazolo[3,4-d]pyrimidin-5-amine
• InChIKey: IIKOARVVMAQAPW-UHFFFAOYSA-N
• INCHI: 1S/C11H8Cl2N6/c12-6-1-2-9(8(13)3-6)18-19-5-15-11-7(10(19)14)4-16-17-11/h1-5,14,18H,(H,16,17)
• Isómeros SMILES: C1=CC(=C(C=C1Cl)Cl)NN2C=NC3=C(C2=N)C=NN3
• PubChem CID: 135438582

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: Phenylhydrazines Chlorobenzenes Imidolactams Hydropyrimidines Pyrazoles Heteroaromatic compounds Amidrazones Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Hydrazones Formamidines Chloroalkenes Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Phenylhydrazine - Halobenzene - Chlorobenzene - Imidolactam - Benzenoid - Pyrimidine - 1,6-dihydropyrimidine - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azole - Carboxylic acid amidrazone - Formamidine - Azacycle - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Hydrazone - Amidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen 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: 295.120 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 294.019 Da
• Monoisotopic Mass: 294.019 Da
• Topological Polar Surface Area: 80.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 389.000
• 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