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

C28H30ClFN6O5 — CID 129078431

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

(2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078431) has the molecular formula C28H30ClFN6O5 and a molecular weight of 585.04 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• PubChem CID: 129078431
• Molecular Formula: C28H30ClFN6O5
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.20
• IUPAC Name: (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• SMILES: COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NN5CCOCC5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C28H30ClFN6O5/c1-16(26(38)32-24(15-37)19-9-20(30)12-21(10-19)40-2)36-14-18-4-3-17(11-22(18)27(36)39)25-23(29)13-31-28(33-25)34-35-5-7-41-8-6-35/h3-4,9-13,16,24,37H,5-8,14-15H2,1-2H3,(H,32,38)(H,31,33,34)/t16-,24-/m1/s1
• InChIKey: WBQNZEKFRVFLOD-VOIUYBSRSA-N
• XLogP: 2.80
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The IUPAC name of (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129078431) is (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The canonical SMILES for (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NN5CCOCC5)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The InChIKey is WBQNZEKFRVFLOD-VOIUYBSRSA-N. The full InChI is InChI=1S/C28H30ClFN6O5/c1-16(26(38)32-24(15-37)19-9-20(30)12-21(10-19)40-2)36-14-18-4-3-17(11-22(18)27(36)39)25-23(29)13-31-28(33-25)34-35-5-7-41-8-6-35/h3-4,9-13,16,24,37H,5-8,14-15H2,1-2H3,(H,32,38)(H,31,33,34)/t16-,24-/m1/s1.

What are the key properties of (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

(2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 585.04 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[5-chloro-2-(morpholin-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).