N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide

C29H32FN5O5 — CID 145298305

About N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide

N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide (PubChem CID 145298305) has the molecular formula C29H32FN5O5 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
• PubChem CID: 145298305
• Molecular Formula: C29H32FN5O5
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
• SMILES: COc1cccc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4C)cc3C2=O)c1F
• InChI: InChI=1S/C29H32FN5O5/c1-17-13-31-29(32-20-8-10-40-11-9-20)34-27(17)18-6-7-19-14-35(28(38)22(19)12-18)15-25(37)33-23(16-36)21-4-3-5-24(39-2)26(21)30/h3-7,12-13,20,23,36H,8-11,14-16H2,1-2H3,(H,33,37)(H,31,32,34)
• InChIKey: LIPYDUTUODZOAW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide?

The IUPAC name of N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide (CID 145298305) is N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide.

What is the SMILES notation for N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide?

The canonical SMILES for N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide is COc1cccc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4C)cc3C2=O)c1F.

What is the InChIKey of N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide?

The InChIKey is LIPYDUTUODZOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O5/c1-17-13-31-29(32-20-8-10-40-11-9-20)34-27(17)18-6-7-19-14-35(28(38)22(19)12-18)15-25(37)33-23(16-36)21-4-3-5-24(39-2)26(21)30/h3-7,12-13,20,23,36H,8-11,14-16H2,1-2H3,(H,33,37)(H,31,32,34).

What are the key properties of N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide?

N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide has a molecular weight of 549.60 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 145298305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).