N-Desmethyl imatinib mesylate - ≥95% , CAS No.404844-03-7

CAS: 404844-03-7 Cat. No.: N952007 Molecular Weight: 575.68 EC Number: 875-601-1 PubChem CID: 10188302

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

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.CS(=O)(=O)O
• IUPAC Name: methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
• InChIKey: BRTOZFXRYMYSOF-UHFFFAOYSA-N
• INCHI: 1S/C28H29N7O.CH4O3S/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;1-5(2,3)4/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34);1H3,(H,2,3,4)
• Isomeric SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O
• PubChem CID: 10188302
• Molecular Weight: 575.68

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 Aralkylamines Aminopyrimidines and derivatives N-alkylpiperazines Pyridines and derivatives Methanesulfonates Heteroaromatic compounds Sulfonyls Organosulfonic acids Alkanesulfonic acids Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Not available
• Substituents: Benzanilide - Pyridinylpyrimidine - Benzamide - Benzoic acid or derivatives - Diaminotoluene - Phenylmethylamine - Benzylamine - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Toluene - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Pyrimidine - Pyridine - Piperazine - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Alkanesulfonic acid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen 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: 575.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 575.231 Da
• Monoisotopic Mass: 575.231 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 771.000
• 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: 2

XLogP3