O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine - 10mM in DMSO , CAS No.680622-70-2

CAS: 680622-70-2 Cat. No.: O425420 Molecular Weight: 366.3

GRADE & PURITY 10mM in DMSO

Synonyms

680622-70-2|PIN1 inhibitor API-1|O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine|N-(4-(((2-Amino-1H-purin-6-yl)oxy)methyl)benzyl)-2,2,2-trifluoroacetamide|N-(4-(((2-Amino-9H-purin-6-yl)oxy)methyl)benzyl)-2,2,2-trifluoroacetamide|AQFWAWXGBQPBIA-UHFFFAOYSA-N

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

680622-70-2 | PIN1 inhibitor API-1 | O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine | N-(4-(((2-Amino-1H-purin-6-yl)oxy)methyl)benzyl)-2, 2, 2-trifluoroacetamide | N-(4-(((2-Amino-9H-purin-6-yl)oxy)methyl)benzyl)-2, 2, 2-trifluoroacetamide | AQFWAWXGBQPBIA-UHFFFAOYSA-N

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC(=CC=C1CNC(=O)C(F)(F)F)COC2=NC(=NC3=C2NC=N3)N
• Molecular Weight: 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
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

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

Chemical and Physical Properties

• Melt Point(°C): 208-211° C
• Molecular Weight: 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