GRADE & PURITY ≥98%

Synonyms

1H-​Pyrazole-​4-​carboxamide,5-​amino-​1-​[(3R)​-​1-​(1-​oxo-​2-​propen-​1-​yl)​-​3-​piperidinyl]​-​3-​(4-​phenoxyphenyl)​-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Btk inhibitor 2 Btk inhibitor 2 is a BTK inhibitor.

Targets

BTK

Specifications

Synonyms

1H-​Pyrazole-​4-​carboxamide, 5-​amino-​1-​[(3R)​-​1-​(1-​oxo-​2-​propen-​1-​yl)​-​3-​piperidinyl]​-​3-​(4-​phenoxyphenyl)​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Btk inhibitor 2 is a BTK inhibitor.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772372
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772372
• Canonical Smiles: C=CC(=O)N1CCCC(C1)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N)N
• IUPAC Name: 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
• InChIKey: WTLRSSATGYETCG-QGZVFWFLSA-N
• INCHI: 1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
• Isomeric SMILES: C=CC(=O)N1CCC[C@H](C1)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N)N
• Molecular Weight: 431.49
• Reaxy-Rn: 26911397
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26911397&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: N-acylpiperidines Phenol ethers Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Azoles Amino acids and derivatives Ethers Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - N-acyl-piperidine - Phenol ether - Piperidine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Azole - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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 (2 Activities)

Discover Target: BTK

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

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 86 mg/mL (199.3 mM); Ethanol: 9 mg/mL (20.85 mM); Water: Insoluble
• Sensitivity: Light sensitive;Heat sensitive
• Molecular Weight: 431.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 431.196 Da
• Monoisotopic Mass: 431.196 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 675.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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