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=CC=C(NC3=NC(=CN(C)C3=O)C4=CC=NC(N5CCN6C(=CC7=C6CC(C)(C)C7)C5=O)=C4CO)C=C2NC(=O)C=C)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 `Wed Apr 02 08:42:59 GMT 2025` Edited by `admin` on `Wed Apr 02 08:42:59 GMT 2025`
Record UNII	KD68L3GRW2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Rocbrutinib

Official 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

Preferred 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

Code System Code Type Description

NCI_THESAURUS

C203033