XO44 - ≥99% , CAS No.2088112-70-1

CAS: 2088112-70-1 Cat. No.: X1426168 EC Number: 110-452-1 PubChem CID: 126956694

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

XO44 (PF-6808472) is a broad-spectrum covalent kinase probe. XO44 can bind in CDK 2 and CDK 1.

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C#CCNC(=O)C1=CC(=NC(=N1)N2CCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)F)NC4=NNC(=C4)C5CC5
• IUPAC Name: 4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]methyl]benzenesulfonyl fluoride
• InChIKey: ZBSPMOBILDLOCV-UHFFFAOYSA-N
• INCHI: 1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32)
• Isomeric SMILES: C#CCNC(=O)C1=CC(=NC(=N1)N2CCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)F)NC4=NNC(=C4)C5CC5
• PubChem CID: 126956694

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: Pyrimidinecarboxylic acids and derivatives Benzenesulfonyl compounds Phenylmethylamines Dialkylarylamines Benzylamines 2-heteroaryl carboxamides N-alkylpiperazines Aralkylamines Aminopyrimidines and derivatives Imidolactams Sulfonyls Sulfonyl fluorides Pyrazoles Organosulfonic acids and derivatives Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Acetylides Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Benzenesulfonyl group - Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Dialkylarylamine - Phenylmethylamine - Benzylamine - Aralkylamine - N-alkylpiperazine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Sulfonyl - Sulfonyl halide - Sulfonyl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Acetylide - Azacycle - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - 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