ABT-925 anhydrous free base - ≥99% , CAS No.220519-06-2

CAS: 220519-06-2 Cat. No.: A1062708 Molecular Weight: 456.53 PubChem CID: 9916104

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.

Action Type

ANTAGONIST

Purity

≥99%

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F
• IUPAC Name: 2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
• InChIKey: KXVAICSRMHXLJN-UHFFFAOYSA-N
• INCHI: 1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)
• Isomeric SMILES: CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F
• PubChem CID: 9916104
• Molecular Weight: 456.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Dialkylarylamines Alkylarylthioethers Aminopyrimidines and derivatives Pyrimidones N-alkylpiperazines Hydropyrimidines Imidolactams Heteroaromatic compounds Lactams Trialkylamines Azacyclic compounds Sulfenyl compounds Alkyl fluorides Hydrocarbon derivatives Organooxygen compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Aryl thioether - Dialkylarylamine - Aminopyrimidine - Pyrimidone - Alkylarylthioether - N-alkylpiperazine - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 456.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 456.192 Da
• Monoisotopic Mass: 456.192 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 685.000
• 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