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Imatinib-d8 - 98%，98atom%D, high purity , CAS No.1092942-82-9
a deuterated tyrosine kinase inhibitor.
Basic Description
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 Temp
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.
Product Description
Application：
Imatinib-d8 is a deuterated tyrosine kinase inhibitor. It is a COVID19-related research product.
Taxonomic Classification
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.
Names and Identifiers
Pubchem Sid
488200786
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488200786
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
INCHI
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
InChIKey
KTUFNOKKBVMGRW-AZGHYOHESA-N
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
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
Citations of This Product
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,
676
(115230).
2.
Xinwei Liu, Xiao Wang, Jiexun Bu, Xiaoyu Zhou, Zheng Ouyang.
(2019)
Tandem Analysis by a Dual-Trap Miniature Mass Spectrometer. ANALYTICAL CHEMISTRY,
91
(2):
(1391–1398).
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2 Citations
D2324587