6-Amino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one - ≥99% , CAS No.1361569-23-4

CAS: 1361569-23-4 Cat. No.: A932089 PubChem CID: 66613923

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN1C2=C(N=C(N=C2N(C1=O)C)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F)N
• IUPAC Name: 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-7,9-dimethylpurin-8-one
• InChIKey: YVNXUGWVLDZUEP-UHFFFAOYSA-N
• INCHI: 1S/C20H17FN8O/c1-27-15-16(22)24-17(25-19(15)28(2)20(27)30)14-12-7-5-9-23-18(12)29(26-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H2,22,24,25)
• Isomeric SMILES: CN1C2=C(N=C(N=C2N(C1=O)C)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F)N
• PubChem CID: 66613923

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purinones
• Alternative Parents: 6-aminopurines Pyrazolopyridines Aminopyrimidines and derivatives Fluorobenzenes Pyridines and derivatives Aryl fluorides Imidolactams N-substituted imidazoles Heteroaromatic compounds Pyrazoles Ureas Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Purinone - Pyrazolopyridine - Aminopyrimidine - Halobenzene - Fluorobenzene - N-substituted imidazole - Aryl fluoride - Aryl halide - Pyridine - Imidolactam - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Pyrazole - Azole - Imidazole - Urea - Azacycle - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. 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

Chemical and Physical Properties

• Molecular Weight: 404.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 404.151 Da
• Monoisotopic Mass: 404.151 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 654.000
• 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