Milrebrutinib

Details

Stereochemistry	ACHIRAL
Molecular Formula	C33H31FN6O3
Molecular Weight	578.636
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

NC1=NC(=C2C=C(NC2=N1)C3=CCN(CC3)C4COC4)C5=C(CO)C(=CC=C5)N6C=CC7=C(C6=O)C(F)=CC(=C7)C8CC8

InChI

InChIKey=LJODJUIHONTDMR-UHFFFAOYSA-N

InChI=1S/C33H31FN6O3/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/h1-3,6,8,11-14,18,22,41H,4-5,7,9-10,15-17H2,(H3,35,36,37,38)

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:01:20 UTC 2023` Edited by `admin` on `Sat Dec 16 19:01:20 UTC 2023`
Record UNII	4E4EWP9DJQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Milrebrutinib

Official Name

English

2-[3-{2-amino-6-[1-(oxetan-3-yl)-1,2,3,6- tetrahydropyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}- 2-(hydroxymethyl)phenyl]-6-cyclopropyl-8- fluoroisoquinolin-1(2H)-one

Systematic 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-

Systematic Name

English

2-[3-{2-amino-6-[1-(oxetan-3-yl)-1,2,3,6- tetrahydropyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}- 2-(hydroxymethyl)phenyl]-6-cyclopropyl-8- fluoroisoquinolin-1(2H)-one

Systematic Name

English

milrebrutinib [INN]

Common Name

English

Code System Code Type Description

PUBCHEM

134558471