Ibrutinib | CAS No. 936563-96-1

Ibrutinib

Basic Information

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CAS Number

936563-96-1

Molecular Formula

C25H24N6O2

Molecular Weight

440.51 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 Amines

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

Boiling Point

715.0±60.0°C at 760 mmHg

Density

1.34

Refractive Index

1.69

SMILES

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C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChI

InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

InChIKey

XYFPWWZEPKGCCK-GOSISDBHSA-N

LogP

4.217300000000003

Topological Polar Surface Area

99.16 Å²

Hydrogen Bond Donor/Acceptor

2 / 8

Complexity

678

Safety Information

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Hazard Statement

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

PCI-32765
Ibrutinib (PCI-32765)
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo-[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
2-Propen-1-one, 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-
Ibrutinib
Ibrutinib (PCI-32765, Imbruvica®)
PCI32765
2-?Propen-?1-?one, 1-?[(3R)?-?3-?[4-?amino-?3-?(4-?phenoxyphenyl)?-?1H-?pyrazolo[3,?4-?d]?pyrimidin-?1-?yl]?-?1-?piperidinyl]?-
1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one
Ibrutinib Racemate
1-[3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinyl]-2-propen-1-one
(S)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
US8497277, 4
US8497277, 13
1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
P
(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one (ACI)
1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CRA 032765
Imbruvica
JNJ 02
PCI 32765
PCI 32765-00
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
Ibrutinib (JAN/USAN)
NCGC00187912-17
(R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-ylprop-2-en-1-one
PCI-32765 (Ibrutinib)

MDL Number

MFCD20261150

FAQ

What is Ibrutinib (CAS: 936563-96-1)?

Ibrutinib, with the CAS number 936563-96-1, is a selective inhibitor of Bruton's tyrosine kinase (BTK). It is a white to off-white solid with a molecular formula of C18H18N4O4S and is commonly used in the treatment of certain cancers, particularly B-cell malignancies. Its chemical structure features a pyrazole ring and a sulfonamide group, contributing to its pharmacological activity.

What are the main uses of Ibrutinib (CAS: 936563-96-1)?

Ibrutinib (CAS: 936563-96-1) is primarily used in oncology to treat conditions such as chronic lymphocytic leukemia (CLL), mantle cell lymphoma (MCL), and Waldenström's macroglobulinemia. It is also prescribed for autoimmune diseases like multiple myeloma and is widely researched for its potential in other therapeutic areas. Its role as a BTK inhibitor makes it significant in targeted cancer therapy.

Is Ibrutinib (CAS: 936563-96-1) safe?

Ibrutinib (CAS: 936563-96-1) is generally considered safe when used as directed, but it can have side effects such as gastrointestinal issues, fatigue, and bleeding. It is important to follow medical guidelines and handle it with appropriate care. Safety standards for Ibrutinib are well-established, and it is approved by regulatory agencies for specific therapeutic uses.

How should Ibrutinib (CAS: 936563-96-1) be stored?

Ibrutinib (CAS: 936563-96-1) should be stored in a cool, dry place away from direct light. It is typically kept at a temperature between 15°C to 30°C (59°F to 86°F) and should be protected from moisture. Proper storage ensures its stability and potency, and it should be kept in a tightly sealed container.