Imatinib-d8 - ≥98 atom% D,≥98% , CAS No.1092942-82-9

CAS: 1092942-82-9 Cat. No.: I341912 Molecular Weight: 501.65

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

4-{[4-Methyl(~2~H_8_)piperazin-1-yl]methyl}-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide | DTXSID70649425 | HY-15463S | Imatinib D8 | 1092942-82-9 | Imatinib-d8 | J-002260 | AKOS040733442 | N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application：

Imatinib-d8 is a deuterated tyrosine kinase inhibitor. It is a COVID19-related research product. 

Specifications

Synonyms

4-{[4-Methyl(~2~H_8_)piperazin-1-yl]methyl}-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide | DTXSID70649425 | HY-15463S | Imatinib D8 | 1092942-82-9 | Imatinib-d8 | J-002260 | AKOS040733442 | N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 488200786
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200786
• Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)methyl]benzamide
• InChIKey: KTUFNOKKBVMGRW-AZGHYOHESA-N
• INCHI: 1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/i14D2,15D2,16D2,17D2
• Isomeric SMILES: [2H]C1(C(N(C(C(N1C)([2H])[2H])([2H])[2H])CC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)([2H])[2H])[2H]
• Molecular Weight: 501.65
• Reaxy-Rn: 7671333
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7671333&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Pyridinylpyrimidines Diaminotoluenes Benzamides Phenylmethylamines Aniline and substituted anilines Benzylamines Benzoyl derivatives Aminopyrimidines and derivatives N-methylpiperazines Aralkylamines Pyridines and derivatives Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Pyridinylpyrimidine - Benzamide - Benzoic acid or derivatives - Diaminotoluene - Benzoyl - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Aminopyrimidine - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - Toluene - 1,4-diazinane - Piperazine - Pyridine - Pyrimidine - Heteroaromatic compound - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

• Solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): 96-100° C
• Molecular Weight: 501.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 501.309 Da
• Monoisotopic Mass: 501.309 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 706.000
• Isotope Atom Count: 8
• 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

References

1. Yao Liu, Zhichao He, Heng Liang, Minzhen Han, Jinxingyi Wang, Qian Liu, Yanping Guan.  (2023)  A high-throughput UHPLC-MS/MS method for the determination of eight anti-tumor drugs in plasma.  ANALYTICAL BIOCHEMISTRY,      [PMID:37429484] [10.1016/j.ab.2023.115230]

2. Xinwei Liu, Xiao Wang, Jiexun Bu, Xiaoyu Zhou, Zheng Ouyang.  (2018)  Tandem Analysis by a Dual-Trap Miniature Mass Spectrometer.  ANALYTICAL CHEMISTRY,      [PMID:30444599] [10.1021/acs.analchem.8b03958]