PIN1 inhibitor API-1 - ≥97% , CAS No.680622-70-2

CAS: 680622-70-2 Cat. No.: O338366 Formule: C₁₅H₁₃F₃N₆O₂ Poids moléculaire: 366.3

GRADE & PURITY ≥97%

Synonyms

N-[4-(2-Amino-9H-purin-6-yloxymethyl)-benzyl]-2,2,2-trifluoroacetamide | (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid | O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

N-[4-(2-Amino-9H-purin-6-yloxymethyl)-benzyl]-2,2,2-trifluoroacetamide | (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid | O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Pubchem Sid

504770111

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770111

Sourires canoniques

C1=CC(=CC=C1CNC(=O)C(F)(F)F)COC2=NC(=NC3=C2NC=N3)N

IUPAC Name

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide

InChIKey

AQFWAWXGBQPBIA-UHFFFAOYSA-N

INCHI

1S/C15H13F3N6O2/c16-15(17,18)13(25)20-5-8-1-3-9(4-2-8)6-26-12-10-11(22-7-21-10)23-14(19)24-12/h1-4,7H,5-6H2,(H,20,25)(H3,19,21,22,23,24)

Isomères SMILES

C1=CC(=CC=C1CNC(=O)C(F)(F)F)COC2=NC(=NC3=C2NC=N3)N

Poids moléculaire

366.3

Reaxy-Rn

22847109

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22847109&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: Aminopyrimidines and derivatives Alkyl aryl ethers Benzene and substituted derivatives Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hypoxanthine - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Primary amine - Hydrocarbon derivative - Alkyl fluoride - Organohalogen compound - Organofluoride - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Amine - Alkyl halide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. 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

Propriétés chimiques et physiques

• Solubilité: Soluble in Dimethyl Sulfoxide
• Point de fusion (°C): 208-211° C
• Poids moléculaire: 366.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 366.105 Da
• Monoisotopic Mass: 366.105 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 486.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 680622-70-2, the molecular formula is C15H13F3N6O2, and the molecular weight is 366.3 g/mol. InChIKey AQFWAWXGBQPBIA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.