Beroterkib

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H31ClFN5O5.H2O
Molecular Weight	602.054
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.COC1=CC(F)=CC(=C1)[C@@H](CO)NC(=O)[C@@H](C)N2CC3=C(C=C(C=C3)C4=NC(NC5CCOCC5)=NC=C4Cl)C2=O

InChI

InChIKey=ZZOBEXXCVGOKMK-JSYWXJBKSA-N

InChI=1S/C29H31ClFN5O5.H2O/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21;/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35);1H2/t16-,25-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

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

Molecular Formula	C29H31ClFN5O5
Molecular Weight	584.038
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:16:00 GMT 2025` Edited by `admin` on `Wed Apr 02 19:16:00 GMT 2025`
Record UNII	MLZ3S54VAF
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ASTX-029 monohydrate

Preferred Name

English

Beroterkib

Official Name

English

AT35029 monohydrate

Code

English

AT-35029 monohydrate

Code

English

2H-Isoindole-2-acetamide, 6-[5-chloro-2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-1,3-dihydro-?-methyl-1-oxo-, hydrate (1:1), (?R)-

Systematic Name

English

Beroterkib monohydrate

Common Name

English

BEROTERKIB [USAN]

Common Name

English

(R)-2-(6-{5-Chloro-2-[(tetrahydro-2H-pyran-4-yl)amino]pyrimidin-4-yl}-1-oxoisoindolin-2-yl)-N-[(S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propenamide monohydrate

Systematic Name

English

ASTX029 monohydrate

Code

English

Code System Code Type Description

SMS_ID

300000054912