Rocbrutinib

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C42H51N9O5
Molecular Weight	761.9116
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H]1CN(CCN1C2=C(NC(=O)C=C)C=C(NC3=NC(=CN(C)C3=O)C4=C(CO)C(=NC=C4)N5CCN6C(=CC7=C6CC(C)(C)C7)C5=O)C=C2)C8CCOCC8

InChI

InChIKey=OYJVFTNYBWVQHA-SANMLTNESA-N

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

HIDE SMILES / InChI

Molecular Formula	C42H51N9O5
Molecular Weight	761.9116
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 17:03:46 UTC 2023` Edited by `admin` on `Sat Dec 16 17:03:46 UTC 2023`
Record UNII	KD68L3GRW2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Rocbrutinib

Official Name

English

rocbrutinib [INN]

Common Name

English

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-propena

Systematic Name

English

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]ph

Common Name

English

Code System Code Type Description

PUBCHEM

139416847

Created by admin on Sat Dec 16 17:03:46 UTC 2023 , Edited by admin on Sat Dec 16 17:03:46 UTC 2023

PRIMARY

INN

12658

Created by admin on Sat Dec 16 17:03:46 UTC 2023 , Edited by admin on Sat Dec 16 17:03:46 UTC 2023

PRIMARY

FDA UNII

KD68L3GRW2

Created by admin on Sat Dec 16 17:03:46 UTC 2023 , Edited by admin on Sat Dec 16 17:03:46 UTC 2023

PRIMARY

CAS

2485861-07-0

Created by admin on Sat Dec 16 17:03:46 UTC 2023 , Edited by admin on Sat Dec 16 17:03:46 UTC 2023

PRIMARY

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					KD68L3GRW2

Rocbrutinib

ACTIVE MOIETY

Comments:

LP-168 is an investigational next generation selective Bruton Tyrosine Kinase (BTK) inhibitor that is capable of targeting wild type (WT) BTK irreversibly and C481 mutant BTK (C481S, C481F, and C481R) reversibly

Amount: