Rociletinib | CAS No. 1374640-70-6

Rociletinib

Basic Information

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CAS Number

1374640-70-6

Molecular Formula

C27H28F3N7O3

Molecular Weight

555.56 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

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

Solubility

Insuluble (4.8E-4 g/L) (25 ºC),

SMILES

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CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC

InChI

InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)

InChIKey

HUFOZJXAKZVRNJ-UHFFFAOYSA-N

LogP

4.784200000000003

Topological Polar Surface Area

111.72 Å²

Hydrogen Bond Donor/Acceptor

3 / 10

Complexity

871

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

CO 1686
CO-1686 (AVL-301)
CO-1686
N-(3-((2-((4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Pyridostadin
Rociletinib
Rociletinib(CO-1686)
(N-(3-(2-(4-(4-acetylpiperazin-1-yl)-2-methoxyphenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)phenyl)acrylamide)
AVL-301
CNX-419
N-(3-((2-((4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)prop-2-enamide
S7284,CNX-419,AVL-301
CO-1686(Rociletinib)
CO1686
72AH61702G
Rociletinib [USAN:INN]
Tube721
Rociletinib (USAN/INN)
GTPL7966
SC
Rociletinib (CO-1686, AVL-301)
N-(3-{[2-{[4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide
1374640-70-6
Rociletinib (CO-1686)?
MFCD26793864
Rociletinib [USAN]
SB16488
NCGC00386293-08
N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
HY-15729

MDL Number

MFCD26793864

Customs Code

29335990

FAQ

What are the physical and chemical properties of Rociletinib (CAS: 1374640-70-6)?

Rociletinib is a crystalline compound with a molecular weight of approximately 453.45 g/mol. It has a limited solubility in water, but is more soluble in organic solvents like methanol and DMSO. Rociletinib is known for its chemical stability under normal storage conditions, although it should be stored away from heat and direct sunlight. It reacts selectively with certain functional groups and is generally considered to have moderate reactivity under typical synthetic conditions.

How is Rociletinib (CAS: 1374640-70-6) typically synthesized?

Rociletinib is typically synthesized through multi-step organic synthesis involving key reactions such as alkylation, nucleophilic substitution, and condensation. The synthesis often requires the use of reagents like chlorides and amines, with the use of catalysts to improve selectivity and yield. The process involves careful control of reaction conditions to ensure product purity and yield.

What industries use Rociletinib (CAS: 1374640-70-6)?

Rociletinib is primarily used in the pharmaceutical industry for its role as an inhibitor of the Tropomyosin receptor kinase (Trk) family of tyrosine kinases. It has applications in the development of targeted cancer therapies. Rociletinib is not commonly used in other industries such as polymers, sensors, or semiconductors.

What precautions should be taken when handling Rociletinib (CAS: 1374640-70-6)?

When handling Rociletinib, it is crucial to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. It should be stored in a well-ventilated area and handled in a fume hood to minimize exposure. In case of a spill, immediately clean up using appropriate absorbent materials and dispose of them according to local waste disposal regulations. For detailed safety information, refer to the Safety Data Sheet (SDS).