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

C29H31ClFN5O4 — CID 175250112

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide (PubChem CID 175250112) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide
• PubChem CID: 175250112
• Molecular Formula: C29H31ClFN5O4
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide
• SMILES: Cc1cc(F)cc(C(C)NC(=O)C(CO)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C29H31ClFN5O4/c1-16-9-20(11-21(31)10-16)17(2)33-27(38)25(15-37)36-14-19-4-3-18(12-23(19)28(36)39)26-24(30)13-32-29(35-26)34-22-5-7-40-8-6-22/h3-4,9-13,17,22,25,37H,5-8,14-15H2,1-2H3,(H,33,38)(H,32,34,35)
• InChIKey: JNPBJUXBMCAPMZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	4.03
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]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide (CID 175250112) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide.

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

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide is Cc1cc(F)cc(C(C)NC(=O)C(CO)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.

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

The InChIKey is JNPBJUXBMCAPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-16-9-20(11-21(31)10-16)17(2)33-27(38)25(15-37)36-14-19-4-3-18(12-23(19)28(36)39)26-24(30)13-32-29(35-26)34-22-5-7-40-8-6-22/h3-4,9-13,17,22,25,37H,5-8,14-15H2,1-2H3,(H,33,38)(H,32,34,35).

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide has a molecular weight of 568.05 g/mol, XLogP of 4.03, 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]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide is sourced from PubChem (CID 175250112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).