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

C28H30ClN5O3 — CID 129077798

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylpropan-2-yl)acetamide (PubChem CID 129077798) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylpropan-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-(2-phenylpropan-2-yl)acetamide
• PubChem CID: 129077798
• Molecular Formula: C28H30ClN5O3
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylpropan-2-yl)acetamide
• SMILES: CC(C)(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
• InChI: InChI=1S/C28H30ClN5O3/c1-28(2,20-6-4-3-5-7-20)33-24(35)17-34-16-19-9-8-18(14-22(19)26(34)36)25-23(29)15-30-27(32-25)31-21-10-12-37-13-11-21/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,33,35)(H,30,31,32)
• InChIKey: OBEQPUMSPDLFGN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-phenylpropan-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-(2-phenylpropan-2-yl)acetamide (CID 129077798) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylpropan-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-(2-phenylpropan-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-(2-phenylpropan-2-yl)acetamide is CC(C)(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-(2-phenylpropan-2-yl)acetamide?

The InChIKey is OBEQPUMSPDLFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-28(2,20-6-4-3-5-7-20)33-24(35)17-34-16-19-9-8-18(14-22(19)26(34)36)25-23(29)15-30-27(32-25)31-21-10-12-37-13-11-21/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,33,35)(H,30,31,32).

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylpropan-2-yl)acetamide has a molecular weight of 520.03 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-phenylpropan-2-yl)acetamide is sourced from PubChem (CID 129077798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).