2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide

C29H32ClN5O4 — CID 129078347

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide (PubChem CID 129078347) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 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-hydroxy-2-phenylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide
• PubChem CID: 129078347
• Molecular Formula: C29H32ClN5O4
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide
• SMILES: CCC(CO)(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
• InChI: InChI=1S/C29H32ClN5O4/c1-2-29(18-36,21-6-4-3-5-7-21)34-25(37)17-35-16-20-9-8-19(14-23(20)27(35)38)26-24(30)15-31-28(33-26)32-22-10-12-39-13-11-22/h3-9,14-15,22,36H,2,10-13,16-18H2,1H3,(H,34,37)(H,31,32,33)
• InChIKey: IVMKQWLACBORAW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	3.76
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-hydroxy-2-phenylbutan-2-yl)acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide (CID 129078347) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide.

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-hydroxy-2-phenylbutan-2-yl)acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide is CCC(CO)(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1.

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

The InChIKey is IVMKQWLACBORAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-2-29(18-36,21-6-4-3-5-7-21)34-25(37)17-35-16-20-9-8-19(14-23(20)27(35)38)26-24(30)15-31-28(33-26)32-22-10-12-39-13-11-22/h3-9,14-15,22,36H,2,10-13,16-18H2,1H3,(H,34,37)(H,31,32,33).

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-hydroxy-2-phenylbutan-2-yl)acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide has a molecular weight of 550.06 g/mol, XLogP of 3.76, 9 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-hydroxy-2-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 129078347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).