6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione

C25H32N6O2 — CID 4890876

About 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione

6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 4890876) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 4890876
• Molecular Formula: C25H32N6O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: CCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1
• InChI: InChI=1S/C25H32N6O2/c1-5-19-9-11-20(12-10-19)30-17(2)18(3)31-21-22(26-24(30)31)27(4)25(33)29(23(21)32)16-15-28-13-7-6-8-14-28/h9-12H,5-8,13-16H2,1-4H3
• InChIKey: YHCVZSYSMQWEHM-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 69.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione (CID 4890876) is 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione is CCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1.

What is the InChIKey of 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione?

The InChIKey is YHCVZSYSMQWEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-5-19-9-11-20(12-10-19)30-17(2)18(3)31-21-22(26-24(30)31)27(4)25(33)29(23(21)32)16-15-28-13-7-6-8-14-28/h9-12H,5-8,13-16H2,1-4H3.

What are the key properties of 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione?

6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 448.57 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4890876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).