639090-55-4

Basic information

• Product Name: yclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide
• Synonyms: yclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide;Cyclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide;N-(4-(4-chloro-6-(3-methyl-1H-pyrazol-5-ylamino)pyrimidin-2-ylthio)phenyl)cyclopropanecarboxamide;N-[4-[[4-Chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide;cyclopropane carboxylic acid {4-[4-chloro-6-(5-Methyl-2H-pyrazol-3-ylaMino)-pyriMidin-2-ylsulphanyl]-phenyl} aMide;N-(4-(4-Chloro-6-(3-methyl-1H-pyrazol-5-ylamino)-pyrimidin-2-ylthio)phenyl)cyclopropanecarboxa;N-(4-((4-Chloro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)thio)phenyl)cyclopropanecarboxamide
• CAS NO: 639090-55-4
• Molecular Formula: C₁₈H₁₇ClN₆OS
• Molecular Weight: 400.892
• Mol File: 639090-55-4.mol
• Article Data: 14

Chemical Properties

• Appearance: /
• Density: 1.49
• Refractive Index: 1.713
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• PKA: 13.85±0.10(Predicted)
• CAS DataBase Reference: yclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide(CAS DataBase Reference)
• NIST Chemistry Reference: yclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide(639090-55-4)
• EPA Substance Registry System: yclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide(639090-55-4)

Safety Data

• Hazardous Substances Data: 639090-55-4(Hazardous Substances Data)

Usage

General Description

Yclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide is a complex chemical compound consisting of a cyclopropanecarboxylic acid group and a phenylamide group. It also contains a pyrimidinylsulfanyl moiety and a chloro substituent attached to the phenyl ring. The presence of a methyl-2H-pyrazol-3-ylamino group adds to its complexity. This chemical may have potential applications in pharmaceuticals, agrochemicals, or materials science due to its diverse and intricate molecular structure. Its specific properties and potential uses could be further explored through detailed chemical analysis and testing.

InChI:InChI=1/C18H17ClN6OS/c1-10-8-16(25-24-10)22-15-9-14(19)21-18(23-15)27-13-6-4-12(5-7-13)20-17(26)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,20,26)(H2,21,22,23,24,25)

Upstream product

• 1193-02-8 4-aminotiophenol 
• 639090-54-3 (N-(4-mercaptophenyl)cyclopropylcarboxamide) 
• 639090-53-2 N-{4-[(4,6-dichloropyrimidin-2-yl)sulfanyl]phenyl}cyclopropane carboxamide 
• 31230-17-8 3-methyl-5-aminopyrazole 
• 31230-17-8 3-amino-5-methylpyrazole 

Downstream Products

• 639089-54-6 tozasertib 
• 1170188-57-4 N-(4-(4-(2-aminoethylamino)-6-(3-methyl-1H-pyrazol-5-ylamino)pyrimidin-2-ylthio)phenyl)cyclopropanecarboxamide 
• 1450754-47-8 N-(4-(4-(2-(3-(but-3-ynyl)-3H-diazirin-3-yl)ethylamino)-6-(3-methyl-1H-pyrazol-5-ylamino)pyrimidin-2-ylthio)phenyl)cyclopropanecarboxamide 
• 1170188-83-6 methyl 2-(4-(2-(4-(cyclopropanecarboxamido)phenylthio)-6-(3-methyl-1H-pyrazol-5-ylamino)pyrimidin-4-yl)piperazin-1-yl)pyrimidine-5-carboxylate 
• 1170188-50-7 6-[2-[4-(cyclopropanecarbonyl-amino)-phenylsulfanyl]-6-(5-methyl-2H-pyrazol-3-ylamino)-pyrimidin-4-ylamino]-hexanoic acid methyl ester 
• 1152262-47-9 C₂₄H₃₀N₈OS 
• 1186016-33-0 C₂₈H₃₆N₈O₃S 

Relevant articles and documents

PYRIMIDINE DERIVATIVES AS TROPOMYOSIN RECEPTOR KINASE A (TRKA) INHIBITORS

The present invention relates to novel TrkA inhibitors ofofmrula (1) which are useful in the treatment or prevention of acute and chronic pain but also for other abnormal activities of TrkA beyond pain therapy, such as inflammation and cancer.

From Cancer to Pain Target by Automated Selectivity Inversion of a Clinical Candidate

Elimination of inadvertent binding is crucial for inhibitor design targeting conserved protein classes like kinases. Compounds in clinical trials provide a rich source for initiating drug design efforts by exploiting such secondary binding events. Considering both aspects, we shifted the selectivity of tozasertib, originally developed against AurA as cancer target, toward the pain target TrkA. First, selectivity-determining features in binding pockets were identified by fusing interaction grids of several key and off-target conformations. A focused library was subsequently created and prioritized using a multiobjective selection scheme that filters for selective and highly active compounds based on orthogonal methods grounded in computational chemistry and machine learning. Eighteen high-ranking compounds were synthesized and experimentally tested. The top-ranked compound has 10000-fold improved selectivity versus AurA, nanomolar cellular activity, and is highly selective in a kinase panel. This was achieved in a single round of automated in silico optimization, highlighting the power of recent advances in computer-aided drug design to automate design and selection processes.

Design and synthesis of minimalist terminal alkyne-containing diazirine photo-crosslinkers and their incorporation into kinase inhibitors for cell- and tissue-based proteome profiling

Less is more: A minimalist "clickable" photo-crosslinker (see scheme) was incorporated with numerous small-molecule kinase inhibitors. The resulting probes were used for both in vitro (cell lysates) and in situ (live cells) proteome profiling, for large-scale identification of their potential cellular kinase targets and shows improved outcomes over previous probes. Copyright