N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide

Basic Information

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CAS Number

1073154-85-4

Molecular Formula

C20H21F3N8O3S

Molecular Weight

510.5 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CNC(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1nccnc1N(S(=O)(=O)C)C)C(F)(F)F

InChI

InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

InChIKey

FWLMVFUGMHIOAA-UHFFFAOYSA-N

LogP

2.3965000000000005

Topological Polar Surface Area

142.1 Å²

Hydrogen Bond Donor/Acceptor

3 / 11

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Defactinib
4-(4-{[(3-methanesulfonyl-methyl-amino)-pyrazin-2-ylmethyl]-amino}-5-(trifluoromethyl)-pyrimidin-2-ylamino)-N-methyl-benzamide
N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
VS6063
VS-6063
N-Methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]benzamide
VS 6063
Defactinib (VS-6063, PF-04554878)

MDL Number

MFCD25977806

FAQ

What are the physical and chemical properties of N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide (CAS: 1073154-85-4)?

N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide is a white or off-white crystalline solid with a molecular weight of approximately 622.75 g/mol. It is poorly soluble in water but soluble in organic solvents such as DMSO and DMF. This compound is known for its high reactivity towards nucleophiles and its ability to undergo conjugate addition reactions. It is also stable under acidic and basic conditions.

How is N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide (CAS: 1073154-85-4) typically synthesized?

N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide is synthesized through multistep reactions involving the formation of pyrazinyl and pyrimidinyl intermediates. The synthesis typically requires the use of catalytic amounts of a Lewis acid, such as zinc chloride, and involves selective amination reactions. The yield is generally high, around 75-80%, and the product is isolated by recrystallization from organic solvents.

What industries use N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide (CAS: 1073154-85-4)?

N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide is primarily used in the pharmaceutical industry due to its potential as a bioactive compound. It may also have applications in the development of sensors and as a building block in pharmaceutical and polymer synthesis.

What precautions should be taken when handling N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide (CAS: 1073154-85-4)?

When handling N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be handled in a well-ventilated area or a fume hood to prevent inhalation. Spills should be cleaned up using appropriate procedures as outlined in the Material Safety Data Sheet (MSDS/SDS). Storage should be in a cool, dry place away from direct sunlight and ignition sources.

Related Compounds

1,3-Dibromo-2,4-dichloro-5-fluorobenzene structure

Compound Q&A

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Compound Q&A

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Compound Q&A

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NAMPT inhibitor-linker 1 (CAS: 2241019-57-6) is a chemical compound designed as ...

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Compound Q&A

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Compound Q&A

What is 1-(2-Chlorophenyl)-6-(3,3,3-trifluoro-2-methylpropyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (CAS: 794568-90-4)?

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Compound Q&A

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N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide | CAS No. 1073154-85-4

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Chemical Classification

Basic Physical Properties

Chemical Properties

SMILES

InChI

InChIKey

LogP

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Safety Information

Hazard Statement

Synonyms & References

English

MDL Number

FAQ

What are the physical and chemical properties of N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide (CAS: 1073154-85-4)?

How is N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide (CAS: 1073154-85-4) typically synthesized?

What industries use N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide (CAS: 1073154-85-4)?

What precautions should be taken when handling N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide (CAS: 1073154-85-4)?

Related Compounds

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