2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide

C25H25ClFN5O4 — CID 129078083

About 2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide

2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 129078083) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 g/mol. Its IUPAC name is 2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
• PubChem CID: 129078083
• Molecular Formula: C25H25ClFN5O4
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
• SMILES: CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2cc(F)cc(OC)c2)[C@@H]3C)n1
• InChI: InChI=1S/C25H25ClFN5O4/c1-13-18-5-4-14(23-20(26)10-29-25(28-2)31-23)8-19(18)24(35)32(13)11-22(34)30-21(12-33)15-6-16(27)9-17(7-15)36-3/h4-10,13,21,33H,11-12H2,1-3H3,(H,30,34)(H,28,29,31)/t13-,21-/m1/s1
• InChIKey: ZFMYGMJJCFXLOI-LRTDBIEQSA-N
• XLogP: 3.35
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (CID 129078083) is 2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

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

The canonical SMILES for 2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2cc(F)cc(OC)c2)[C@@H]3C)n1.

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

The InChIKey is ZFMYGMJJCFXLOI-LRTDBIEQSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c1-13-18-5-4-14(23-20(26)10-29-25(28-2)31-23)8-19(18)24(35)32(13)11-22(34)30-21(12-33)15-6-16(27)9-17(7-15)36-3/h4-10,13,21,33H,11-12H2,1-3H3,(H,30,34)(H,28,29,31)/t13-,21-/m1/s1.

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

2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 513.96 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 129078083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).