vecabrutinib - Moligand™ , Tyrosine-protein kinase BTK inhibitor, CAS No.1510829-06-7, Tyrosine-protein kinase BTK inhibitor

CAS: 1510829-06-7 Cat. No.: V614719 Molecular Weight: 529.9 PubChem CID: 72547837

GRADE & PURITY Moligand™

Synonyms

HY-109078 | ZB1596 | GTPL10231 | (3R,3'R,4'S)-1'-(6-AMINO-5-FLUOROPYRIMIDIN-4-YL)-3-((3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)AMINO)-2-OXO-(1,3'-BIPIPERIDINE)-4'-CARBOXAMIDE | D11428 | Vecabrutinib | AC-36339 | SNS062 | (3R,3'R,4'S)-1'-(6-amino-5-fluoropyrimid

Storage

Room temperature

Specifications

Synonyms

HY-109078 | ZB1596 | GTPL10231 | (3R, 3'R, 4'S)-1'-(6-AMINO-5-FLUOROPYRIMIDIN-4-YL)-3-((3-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)AMINO)-2-OXO-(1, 3'-BIPIPERIDINE)-4'-CARBOXAMIDE | D11428 | Vecabrutinib | AC-36339 | SNS062 | (3R, 3'R, 4'S)-1'-(6-amino-5-fluoropyrimid

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Tyrosine-protein kinase BTK inhibitor

Product Properties

• ALogP: 2.7

Names and Identifiers

• Canonical Smiles: C1CC(C(=O)N(C1)C2CN(CCC2C(=O)N)C3=NC=NC(=C3F)N)NC4=CC(=CC(=C4)C(F)(F)F)Cl
• IUPAC Name: (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide
• InChIKey: QLRRJMOBVVGXEJ-XHSDSOJGSA-N
• INCHI: 1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1
• Isomeric SMILES: C1C[C@H](C(=O)N(C1)[C@H]2CN(CC[C@@H]2C(=O)N)C3=NC=NC(=C3F)N)NC4=CC(=CC(=C4)C(F)(F)F)Cl
• Alternate CAS: 1510829-06-7
• PubChem CID: 72547837
• MeSH Entry Terms: (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-((3R)-3-(3-chloro-5-(trifluoromethyl)anilino)-2-oxopiperidin-1-yl)piperidine-4-carboxamide;vecabrutinib
• Molecular Weight: 529.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Piperidinecarboxamides Dialkylarylamines Aniline and substituted anilines Phenylalkylamines Chlorobenzenes Delta lactams Halopyrimidines Secondary alkylarylamines Aminopyrimidines and derivatives Aminopiperidines Piperidinones Aryl chlorides Aryl fluorides Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Primary amines Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Trifluoromethylbenzene - Piperidinecarboxamide - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - 3-aminopiperidine - Aminopyrimidine - Halobenzene - Halopyrimidine - Delta-lactam - Chlorobenzene - Piperidinone - Secondary aliphatic/aromatic amine - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Imidolactam - Piperidine - Benzenoid - Aryl fluoride - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Primary carboxylic acid amide - Lactam - Azacycle - Organoheterocyclic compound - Secondary amine - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Associated Targets(Human)

BTK Tclin Tyrosine-protein kinase BTK (3 Activities)

Discover Target: BTK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 529.900 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 529.162 Da
• Monoisotopic Mass: 529.162 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 809.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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