6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione

C21H23FN6O3 — CID 6462558

About 6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione

6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 6462558) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 6462558
• Molecular Formula: C21H23FN6O3
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.18
• IUPAC Name: 6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccccc1F
• InChI: InChI=1S/C21H23FN6O3/c1-14-13-27-17-18(23-20(27)28(14)16-6-4-3-5-15(16)22)24(2)21(30)26(19(17)29)8-7-25-9-11-31-12-10-25/h3-6,13H,7-12H2,1-2H3
• InChIKey: FDMUGBOXSROHIW-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 78.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione (CID 6462558) is 6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccccc1F.

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

The InChIKey is FDMUGBOXSROHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-14-13-27-17-18(23-20(27)28(14)16-6-4-3-5-15(16)22)24(2)21(30)26(19(17)29)8-7-25-9-11-31-12-10-25/h3-6,13H,7-12H2,1-2H3.

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

6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 426.45 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6462558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).