2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

C24H22FN5O2 — CID 41365975

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

2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 41365975) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 41365975
• Molecular Formula: C24H22FN5O2
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.18
• IUPAC Name: 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1[C@@H](C)c1ccccc1
• InChI: InChI=1S/C24H22FN5O2/c1-15-13-28-20-21(26-23(28)30(15)16(2)17-9-5-4-6-10-17)27(3)24(32)29(22(20)31)14-18-11-7-8-12-19(18)25/h4-13,16H,14H2,1-3H3/t16-/m0/s1
• InChIKey: RGYCLKIKIRLJBF-INIZCTEOSA-N
• XLogP: 3.25
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (CID 41365975) is 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1[C@@H](C)c1ccccc1.

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

The InChIKey is RGYCLKIKIRLJBF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-15-13-28-20-21(26-23(28)30(15)16(2)17-9-5-4-6-10-17)27(3)24(32)29(22(20)31)14-18-11-7-8-12-19(18)25/h4-13,16H,14H2,1-3H3/t16-/m0/s1.

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

2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 431.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41365975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).