Beroterkib

Name: Beroterkib — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₉H₃₃ClFN₅O₆ — CID 171390140

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrate

SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.O

InChIInChI=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

InChIKeyZZOBEXXCVGOKMK-JSYWXJBKSA-N

MW602.06 g/mol

LogP2.90

Rot. Bonds9

About Beroterkib

Beroterkib (PubChem CID 171390140) has the molecular formula C₂₉H₃₃ClFN₅O₆ and a molecular weight of 602.06 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrate.

Molecular Properties

Compound Name	Beroterkib
PubChem CID	171390140
Molecular Formula	C₂₉H₃₃ClFN₅O₆
Molecular Weight	602.06 g/mol
Exact Mass	601.21
IUPAC Name	(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrate
SMILES	COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.O
InChI	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
InChIKey	ZZOBEXXCVGOKMK-JSYWXJBKSA-N
XLogP	2.90
TPSA	157.41 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Beroterkib?

The IUPAC name of Beroterkib (CID 171390140) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;hydrate.

What is the SMILES notation for Beroterkib?

The canonical SMILES for Beroterkib is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.O.

What is the InChIKey of Beroterkib?

The InChIKey is ZZOBEXXCVGOKMK-JSYWXJBKSA-N. The full InChI is 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.

What are the key properties of Beroterkib?

Beroterkib has a molecular weight of 602.06 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Beroterkib is sourced from PubChem (CID 171390140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 171390140 — identifiers, structure, computed properties (public domain)

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