WS3 - ≥98%(HPLC) , CAS No.1421227-52-2

CAS: 1421227-52-2 Cat. No.: W167241 Formula: C₂₈H₃₀F₃N₇O₃ Molecular Weight: 569.58 PubChem CID: 72551586

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[6-[4-[[[[4-[(4-Methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-amino]carbonyl]amino]phenoxy]-4-pyrimidinyl]-cyclopropanecarboxamide，WS-3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[6-[4-[[[[4-[(4-Methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-amino]carbonyl]amino]phenoxy]-4-pyrimidinyl]-cyclopropanecarboxamide，WS-3

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

WS3 is a non-cell specific proliferative molecule, thought to act primarily through modulating the activity of ErbB3-binding protein 1 (EBP1) also known as proliferation-associated protein 2G4 (PA2G4), an RNA-binding protein that is involved in growth reg

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

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

504772285

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772285

Canonical Smiles

CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F

IUPAC Name

N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

InChIKey

KIKOYRNAERIVSJ-UHFFFAOYSA-N

INCHI

1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)

Isomeric SMILES

CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F

WGK Germany

3

PubChem CID

72551586

Molecular Weight

569.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Trifluoromethylbenzenes N-phenylureas Benzylamines N-arylamides Phenol ethers Phenylmethylamines Phenoxy compounds Aralkylamines N-methylpiperazines Imidolactams Cyclopropanecarboxylic acids and derivatives Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Ureas Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Trifluoromethylbenzene - N-phenylurea - Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - N-arylamide - Aralkylamine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - 1,4-diazinane - Piperazine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Urea - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Alkyl halide - Organic oxide - Amine - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 569.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 569.236 Da
• Monoisotopic Mass: 569.236 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 876.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 1421227-52-2, the molecular formula is C28H30F3N7O3, and the molecular weight is 569.58 g/mol. InChIKey KIKOYRNAERIVSJ-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.