N-Desmethyl imatinib-d8 - ≥99% , CAS No.1185103-28-9

CAS: 1185103-28-9 Cat. No.: N646887 Molecular Weight: 487.63

GRADE & PURITY ≥99%

Synonyms

N-(4-Methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[(2,2,3,3,5,5,6,6-~2~H_8_)piperazin-1-yl]methyl}benzamide | 404844-02-6 (Unlabeled) | DTXSID70660716 | N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(2,2,3,3,5,5,6,6-octadeute

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

N-Desmethyl imatinib-d 8 is a deuterium labeled Imatinib metabolite N-Desmethyl Imatinib.

Form:Solid

Specifications

Synonyms

N-(4-Methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[(2, 2, 3, 3, 5, 5, 6, 6-~2~H_8_)piperazin-1-yl]methyl}benzamide | 404844-02-6 (Unlabeled) | DTXSID70660716 | N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(2, 2, 3, 3, 5, 5, 6, 6-octadeute

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

N-Desmethyl imatinib-d 8 is a deuterium labeled Imatinib metabolite N-Desmethyl Imatinib.

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

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)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-octadeuteriopiperazin-1-yl)methyl]benzamide
• InChIKey: BQQYXPHRXIZMDM-DBVREXLBSA-N
• INCHI: 1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)/i13D2,14D2,15D2,16D2
• Isomeric SMILES: [2H]C1(C(N(C(C(N1)([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: 487.63
• Reaxy-Rn: 9965117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9965117&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 Benzamides Diaminotoluenes Aniline and substituted anilines Benzoyl derivatives Benzylamines Phenylmethylamines N-alkylpiperazines Aminopyrimidines and derivatives Aralkylamines Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Dialkylamines 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 - Toluene - 1,4-diazinane - Piperazine - Pyridine - Pyrimidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Secondary amine - Secondary aliphatic amine - 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

• Molecular Weight: 487.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 487.294 Da
• Monoisotopic Mass: 487.294 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 679.000
• 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