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

CAS: 1421227-52-2 Cat. No.: W167241 分子式: C₂₈H₃₀F₃N₇O₃ 分子量: 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

同義語

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

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

504772285

パブケム・シド・ウル

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

カノニカル・スマイル

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)

異性体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ドイツ

3

PubChem CID

72551586

分子量

569.58

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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

よくある質問

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.