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

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

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric 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
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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