Docirbrutinib dimesylate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C33H31FN6O3.2CH4O3S
Molecular Weight	770.847
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CS(O)(=O)=O.CS(O)(=O)=O.NC1=NC2=C(C=C(N2)C3=CCN(CC3)C4COC4)C(=N1)C5=CC=CC(N6C=CC7=C(C6=O)C(F)=CC(=C7)C8CC8)=C5CO

InChI

InChIKey=KMLXYMRUQMJKLA-UHFFFAOYSA-N

InChI=1S/C33H31FN6O3.2CH4O3S/c34-26-13-21(18-4-5-18)12-20-8-11-40(32(42)29(20)26)28-3-1-2-23(25(28)15-41)30-24-14-27(36-31(24)38-33(35)37-30)19-6-9-39(10-7-19)22-16-43-17-22;2*1-5(2,3)4/h1-3,6,8,11-14,18,22,41H,4-5,7,9-10,15-17H2,(H3,35,36,37,38);2*1H3,(H,2,3,4)

HIDE SMILES / InChI

Molecular Formula	C33H31FN6O3
Molecular Weight	578.636
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	CH4O3S
Molecular Weight	96.106
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 12:05:54 GMT 2025` Edited by `admin` on `Wed Apr 02 12:05:54 GMT 2025`
Record UNII	3J6FQ6W4NQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Docirbrutinib dimesylate

Common Name

English

Milrebrutinib bismesylate

Preferred Name

English

1(2H)-Isoquinolinone, 2-[3-[2-amino-6-[1,2,3,6-tetrahydro-1-(3-oxetanyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-, methanesulfonate (1:2)

Systematic Name

English

Code System Code Type Description

FDA UNII

3J6FQ6W4NQ

Created by admin on Wed Apr 02 12:05:54 GMT 2025 , Edited by admin on Wed Apr 02 12:05:54 GMT 2025

PRIMARY

PUBCHEM

171390006

Created by admin on Wed Apr 02 12:05:54 GMT 2025 , Edited by admin on Wed Apr 02 12:05:54 GMT 2025

PRIMARY

CAS

2659241-06-0

Created by admin on Wed Apr 02 12:05:54 GMT 2025 , Edited by admin on Wed Apr 02 12:05:54 GMT 2025

PRIMARY

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Docirbrutinib

ACTIVE MOIETY

Amount: