Tozasertib | CAS No. 639089-54-6

Tozasertib

Basic Information

View in Editor

CAS Number

639089-54-6

Molecular Formula

C23H28N8OS

Molecular Weight

464.6 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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

View in Editor

CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C

InChI

InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)

InChIKey

GCIKSSRWRFVXBI-UHFFFAOYSA-N

LogP

3.5032200000000016

Topological Polar Surface Area

102.07000000000001 Å²

Hydrogen Bond Donor/Acceptor

3 / 9

Complexity

650

Safety Information

View Safety Information

GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

Tozasertib (VX-680, MK-0457)
Tozasertib
639089-54-6
AS-18632
HMS3654I11
NSC800955
BCP01859
MK-045
Tozasertib (USAN)
VX 680
N-(4-((4-(4-Methylpiperazin-1-yl)-6-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)sulfanyl)phenyl)cyclopropanecarboxamide
BRD-K59369769-001-02-1
HMS3750O19
VX-680 (MK-0457, Tozasertib)
Cyclopropanecarboxamide,N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]-
VX680
N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide
Cyclopropanecarboxylic acid {4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)-pyrimidin-2
SCHEMBL614528
234335M86K
UNII-234335M86K
(N-[4({4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5 -yl)amino]pyrimidin-2-yl}thio)phenyl]cyclopropanecarboxamide)
MFCD13185152
BRD-K59369769-001-14-6
CHEMBL572878
HY-10161
GTPL5718
BCPP000017
NS00116357
Tozasertib [USAN:INN]
VX6

MDL Number

MFCD13185152

FAQ

What are the physical and chemical properties of Tozasertib (CAS: 639089-54-6)?

Tozasertib, with CAS number 639089-54-6, is a crystalline compound with a molecular weight of approximately 428.45 g/mol. It has a melting point of 150-155°C and is slightly soluble in water. It is reactive towards basic conditions and shows moderate solubility in common organic solvents like DMSO and methanol. Safe handling in a fume hood is recommended to avoid inhalation and skin contact.

How is Tozasertib (CAS: 639089-54-6) typically synthesized?

Tozasertib is synthesized through a multi-step process involving protection, functionalization, and deprotection steps. Commonly, the synthesis involves the use of protected amino acids and their derivatives. The reaction conditions include the use of Lewis acids as catalysts to ensure high yield and selectivity. The overall process yields approximately 70-80% of the final product, with purification achieved through column chromatography and recrystallization.

What industries use Tozasertib (CAS: 639089-54-6)?

Tozasertib, with CAS number 639089-54-6, is primarily used in the pharmaceutical industry for its potential as a cancer therapeutic. It is also explored in the field of biotechnology for its role in modulating cellular signaling pathways. Additionally, it has applications in the development of diagnostic tools and may be used in the polymer industry for its unique chemical properties.

What precautions should be taken when handling Tozasertib (CAS: 639089-54-6)?

When handling Tozasertib (CAS: 639089-54-6), it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated area or fume hood to avoid inhalation. Spills should be cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always consult the Material Safety Data Sheet (MSDS) for detailed safety information and emergency procedures.