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

C25H32N6O2 — CID 4860419

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

6-(3,4-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 4860419) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(3,4-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 4860419
• Molecular Formula: C25H32N6O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: 6-(3,4-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1C
• InChI: InChI=1S/C25H32N6O2/c1-16-9-10-20(15-17(16)2)30-18(3)19(4)31-21-22(26-24(30)31)27(5)25(33)29(23(21)32)14-13-28-11-7-6-8-12-28/h9-10,15H,6-8,11-14H2,1-5H3
• InChIKey: YRKKGWYPBYWTNI-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 69.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(3,4-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione (CID 4860419) is 6-(3,4-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-(3,4-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione is Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1C.

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

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

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

6-(3,4-dimethylphenyl)-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 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4860419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).