Momelotinib Dihydrochloride - ≥97% , CAS No.1380317-28-1

CAS: 1380317-28-1 Cat. No.: M980166 EC Number: 811-720-7 PubChem CID: 57345482

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N.Cl.Cl
• IUPAC Name: N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;dihydrochloride
• InChIKey: IPNATXQRPWRHKD-UHFFFAOYSA-N
• INCHI: 1S/C23H22N6O2.2ClH/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29;;/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28);2*1H
• Isomeric SMILES: C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N.Cl.Cl
• PubChem CID: 57345482

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenylmorpholines Benzamides Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Nitriles Dialkyl ethers Oxacyclic compounds Azacyclic compounds Secondary amines Hydrocarbon derivatives Organic oxides Hydrochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - 4-phenylpyrimidine - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Secondary amine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Carbonitrile - Nitrile - Azacycle - Amine - Organic nitrogen compound - Hydrochloride - Organic oxygen compound - Cyanide - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 487.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 486.134 Da
• Monoisotopic Mass: 486.134 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 615.000
• 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: 3

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