N-(4-fluorophenyl)-6-morpholino-9H-purin-2-amine , CAS No.1251578-67-2

CAS: 1251578-67-2 Cat. No.: N1014421 PubChem CID: 52417176

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)F
• IUPAC Name: N-(4-fluorophenyl)-6-morpholin-4-yl-7H-purin-2-amine
• InChIKey: KPXPXKOSEYWROL-UHFFFAOYSA-N
• INCHI: 1S/C15H15FN6O/c16-10-1-3-11(4-2-10)19-15-20-13-12(17-9-18-13)14(21-15)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,17,18,19,20,21)
• Isómeros SMILES: C1COCCN1C2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)F
• PubChem CID: 52417176

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aminopyrimidines and derivatives Morpholines Imidolactams Aryl fluorides Imidazoles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Dialkylarylamine - Aniline or substituted anilines - Aminopyrimidine - Halobenzene - Fluorobenzene - Morpholine - Aryl fluoride - Oxazinane - Monocyclic benzene moiety - Imidolactam - Benzenoid - Aryl halide - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Oxacycle - Dialkyl ether - Ether - Azacycle - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. 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

Propiedades químicas y físicas

• Peso molecular: 314.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 314.129 Da
• Monoisotopic Mass: 314.129 Da
• Topological Polar Surface Area: 79.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 388.000
• 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