2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide

C28H29ClFN5O4 — CID 129053371

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide (PubChem CID 129053371) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
• PubChem CID: 129053371
• Molecular Formula: C28H29ClFN5O4
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.19
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
• SMILES: Cc1cccc([C@@H](CO)NC(=O)CN2Cc3c(F)cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C28H29ClFN5O4/c1-16-3-2-4-17(9-16)24(15-36)33-25(37)14-35-13-21-20(27(35)38)10-18(11-23(21)30)26-22(29)12-31-28(34-26)32-19-5-7-39-8-6-19/h2-4,9-12,19,24,36H,5-8,13-15H2,1H3,(H,33,37)(H,31,32,34)/t24-/m1/s1
• InChIKey: KSZSIXVWZNIRMX-XMMPIXPASA-N
• XLogP: 3.64
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide (CID 129053371) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide is Cc1cccc([C@@H](CO)NC(=O)CN2Cc3c(F)cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide?

The InChIKey is KSZSIXVWZNIRMX-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-16-3-2-4-17(9-16)24(15-36)33-25(37)14-35-13-21-20(27(35)38)10-18(11-23(21)30)26-22(29)12-31-28(34-26)32-19-5-7-39-8-6-19/h2-4,9-12,19,24,36H,5-8,13-15H2,1H3,(H,33,37)(H,31,32,34)/t24-/m1/s1.

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide has a molecular weight of 554.02 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 129053371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).