Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

Contact Supplier

Kikkoman Biochemifa Company advances global health and safety through precision-driven innovation in biotech and food testing.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

DEVELOPMENTS

3 Drugs in Development

3 Drugs in Development

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

0INTERMEDIATES

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

3DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

API REF. PRICE (USD/KG)

$ 0

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Regulatory FDF Prices

API/FDF Prices: Book a Demo to
explore the features and consider
upgrading later

MARKET PLACE

API

FDF

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 2485861-07-0, Kd68l3grw2, Refchem:1098148, Rocbrutinib [inn], Orb1943502, Chembl5314539

Molecular Formula

C₄₂H₅₁N₉O₅

Molecular Weight

761.9 g/mol

InChI Key

OYJVFTNYBWVQHA-SANMLTNESA-N

FDA UNII

KD68L3GRW2

ROCBRUTINIB is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.

1 2D Structure

Rocbrutinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

2.1.2 InChI

InChI=1S/C42H51N9O5/c1-6-37(53)45-32-20-28(7-8-34(32)49-14-13-48(23-26(49)2)29-10-17-56-18-11-29)44-38-41(55)47(5)24-33(46-38)30-9-12-43-39(31(30)25-52)51-16-15-50-35(40(51)54)19-27-21-42(3,4)22-36(27)50/h6-9,12,19-20,24,26,29,52H,1,10-11,13-18,21-23,25H2,2-5H3,(H,44,46)(H,45,53)/t26-/m0/s1

2.1.3 InChI Key

OYJVFTNYBWVQHA-SANMLTNESA-N

2.2 Other Identifiers

2.2.1 UNII

KD68L3GRW2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2485861-07-0

2. Kd68l3grw2

3. Refchem:1098148

4. Rocbrutinib [inn]

5. Orb1943502

6. Chembl5314539

7. Schembl21275352

8. Schembl29463602

9. Gtpl12875

10. (s)-n-[5-[[6-[2-[7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1h-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6h)-yl]-3-(hydroxymethyl)-4-pyridyl]-4-methyl-3-oxo-3,4-dihydro-2-pyrazinyl]amino]-2-[2-methyl-4-(tetrahydro-2h-pyran-4-yl)piperazin-1-yl]phenyl]acrylamide

11. Da-77517

12. Sy394072

13. Hy-156640

14. Cs-0886785

15. H40286

16. 2-propenamide, N-[5-[[6-[2-(1,3,4,6,7,8-hexahydro-7,7-dimethyl-1-oxo-2h-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-4-methyl-3-oxo-2-pyrazinyl]amino]-2-[(2s)-2-methyl-4-(tetrahydro-2h-pyran-4-yl)-1-piperazinyl]phenyl]-

17. N-[5-[[6-[2-(1,3,4,6,7,8-hexahydro-7,7-dimethyl-1-oxo-2h-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-4-methyl-3-oxo-2-pyrazinyl]amino]-2-[(2s)-2-methyl-4-(tetrahydro-2h-pyran-4-yl)-1-piperazinyl]phenyl]-2-propenamide

18. N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)pyridin-4-yl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2s)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

2.4 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₅₁N₉O₅
Molecular Weight	761.9 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	148
Heavy Atom Count	56
Formal Charge	0
Complexity	1560
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1