Purfalcamine - ≥99% , CAS No.1038620-68-6

CAS: 1038620-68-6 Cat. No.: P1231099 PubChem CID: 24762166

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=C4C(=NC(=N3)NC5CCC(CC5)N)N(C=N4)C6=CC(=CC=C6)F
• IUPAC Name: [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-fluorophenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
• InChIKey: KRCOMOOXOZSNAJ-UHFFFAOYSA-N
• INCHI: 1S/C29H33FN8O/c30-20-5-4-6-24(17-20)38-18-32-25-26(35-29(36-27(25)38)34-23-13-9-21(31)10-14-23)33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H2,33,34,35,36)
• Isomeric SMILES: C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=C4C(=NC(=N3)NC5CCC(CC5)N)N(C=N4)C6=CC(=CC=C6)F
• PubChem CID: 24762166
• MeSH Entry Terms: purfalcamine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Phenylimidazoles 6-aminopurines Benzamides Aniline and substituted anilines Aminopyrimidines and derivatives Fluorobenzenes Cyclohexylamines N-substituted imidazoles Imidolactams Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - 1-phenylimidazole - 6-aminopurine - N-acyl-piperidine - Benzamide - Benzoic acid or derivatives - Imidazopyrimidine - Purine - Aniline or substituted anilines - Aminopyrimidine - Cyclohexylamine - Fluorobenzene - Halobenzene - Piperidine - Pyrimidine - Imidolactam - Aryl halide - Aryl fluoride - N-substituted imidazole - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organohalogen compound - Primary amine - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Organonitrogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
• 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: 528.600 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 528.276 Da
• Monoisotopic Mass: 528.276 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 798.000
• 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