Spebrutinib Besylate - ≥98% , CAS No.1360053-81-1

CAS: 1360053-81-1 Cat. No.: S1031808 Molecular Weight: 581.6 PubChem CID: 74892828

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzenesulfonic acid;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• InChIKey: ABSXPNGWJFAPRT-UHFFFAOYSA-N
• INCHI: 1S/C22H22FN5O3.C6H6O3S/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;7-10(8,9)6-4-2-1-3-5-6/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);1-5H,(H,7,8,9)
• Isomeric SMILES: COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F.C1=CC=C(C=C1)S(=O)(=O)O
• Alternate CAS: 1360053-81-1
• PubChem CID: 74892828
• Molecular Weight: 581.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Anilides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Aniline and substituted anilines N-arylamides Alkyl aryl ethers Aminopyrimidines and derivatives Halopyrimidines Aryl fluorides Imidolactams Heteroaromatic compounds Sulfonyls Organosulfonic acids Acrylic acids and derivatives Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Carbonyl compounds Organofluorides Amines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Benzenesulfonate - 1-sulfo,2-unsubstituted aromatic compound - Anilide - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenol ether - Phenoxy compound - N-arylamide - Aniline or substituted anilines - Aminopyrimidine - Halopyrimidine - Alkyl aryl ether - Imidolactam - Pyrimidine - Aryl halide - Aryl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Acrylic acid or derivatives - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organoheterocyclic compound - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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: 581.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 581.174 Da
• Monoisotopic Mass: 581.174 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 745.000
• 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

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