Keratinocyte Differentiation Inducer

Base Information

• Chemical Name: Keratinocyte Differentiation Inducer
• CAS No.: 863598-09-8
• Molecular Formula: C₂₄H₂₃N₅O₃
• Molecular Weight: 429.478
• ChEMBL ID: CHEMBL206524
• DSSTox Substance ID: DTXSID70466376
• Wikidata: Q82292934

Synonyms:Keratinocyte Differentiation Inducer;863598-09-8;Casein Kinase II Inhibitor IV;CHEMBL206524;3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile;3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile;SCHEMBL12528899;DTXSID70466376;GLXC-26053;HMS3229D03;BDBM50184020;AKOS040732719;WS-02510;HY-111378;CS-0040257;D85382;3-(3-(2-((3,4,5-Trimethoxyphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanenitrile;3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanenitrile;JL2

Chemical Property of Keratinocyte Differentiation Inducer

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 429.18008961
• Heavy Atom Count: 32
• Complexity: 628

Purity/Quality:

97% ^*data from raw suppliers

CaseinKinaseIIInhibitorIV 98.08% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)NC2=NC=C3C=CN(C3=N2)C4=CC=CC(=C4)CCC#N
• Uses: 3-[2-[(3,4,5-Trimethoxyphenyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenepropanenitrile, is a potent, ATP-competitive inhibitor of casein kinase II (IC50 = 9 nM) used in human epidermal keratinocytes (NHEKs) treatment.

Technology Process of Keratinocyte Differentiation Inducer

There total 4 articles about Keratinocyte Differentiation Inducer which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-(3-bromophenyl)propanenitrile + (7H-pyrrolo[2,3-d]pyrimidin-2-yl)-(3,4,5-trimethoxy-phenyl)-amine (885702-32-9) → 3-{3-[2-(3,4,5-trimethoxy-phenylamino)-pyrrolo[2,3-d]pyrimidin-7-yl]-phenyl}-propionitrile (863598-09-8)

Guidance literature:

With potassium phosphate; copper(l) iodide; (S,S)-1,2-diaminocyclohexane; In 1,4-dioxane; at 100 ℃; for 5h;

DOI:10.1016/j.bmcl.2006.02.032

Reference yield:

3,4,5-Trimethoxyaniline (24313-88-0) → 3-{3-[2-(3,4,5-trimethoxy-phenylamino)-pyrrolo[2,3-d]pyrimidin-7-yl]-phenyl}-propionitrile (863598-09-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / HCl / butan-1-ol / 4 h / 110 °C

2: CuI; K₃PO₄; trans-1,2-diaminocyclohexane / dioxane / 5 h / 100 °C

With hydrogenchloride; potassium phosphate; copper(l) iodide; (S,S)-1,2-diaminocyclohexane; In 1,4-dioxane; butan-1-ol;

DOI:10.1016/j.bmcl.2006.02.032

Reference yield:

2-chloro-5-(2-ethoxy-vinyl)-pyrimidin-4-ylamine → 3-{3-[2-(3,4,5-trimethoxy-phenylamino)-pyrrolo[2,3-d]pyrimidin-7-yl]-phenyl}-propionitrile (863598-09-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / HCl / butan-1-ol / 4 h / 110 °C

2: CuI; K₃PO₄; trans-1,2-diaminocyclohexane / dioxane / 5 h / 100 °C

With hydrogenchloride; potassium phosphate; copper(l) iodide; (S,S)-1,2-diaminocyclohexane; In 1,4-dioxane; butan-1-ol;

DOI:10.1016/j.bmcl.2006.02.032

upstream raw materials:

(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-(3,4,5-trimethoxy-phenyl)-amine

3,4,5-Trimethoxyaniline

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