2-(2-((2,8,10-Trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-yl)amino)ethoxy)ethanol , CAS No.896806-34-1

CAS: 896806-34-1 Cat. No.: T933448 Peso molecular: 315.370

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC2=NN3C(=CC(=NC3=C12)C)NCCOCCO)C
• IUPAC Name: 2-[2-[(4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]ethoxy]ethanol
• InChIKey: YXAYOHWXSOADHL-UHFFFAOYSA-N
• INCHI: 1S/C16H21N5O2/c1-10-8-11(2)18-15-14(10)16-19-12(3)9-13(21(16)20-15)17-4-6-23-7-5-22/h8-9,17,22H,4-7H2,1-3H3
• Peso molecular: 315.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Pyrazolopyridines Secondary alkylarylamines Methylpyridines Aminopyrimidines and derivatives Pyrazoles Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Pyrazolopyridine - Aminopyrimidine - Methylpyridine - Secondary aliphatic/aromatic amine - Pyridine - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Dialkyl ether - Ether - Azacycle - Secondary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one 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: 315.370 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 315.17 Da
• Monoisotopic Mass: 315.17 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 385.000
• 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