7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione

C24H24F2N6O2 — CID 16618682

About 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione

7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 16618682) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
• PubChem CID: 16618682
• Molecular Formula: C24H24F2N6O2
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.19
• IUPAC Name: 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2Cc1ccccc1F
• InChI: InChI=1S/C24H24F2N6O2/c1-29-21-20(22(33)28-24(29)34)32(15-17-7-3-5-9-19(17)26)23(27-21)31-12-10-30(11-13-31)14-16-6-2-4-8-18(16)25/h2-9H,10-15H2,1H3,(H,28,33,34)
• InChIKey: VJQDDARUUKRQPS-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 79.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione (CID 16618682) is 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2Cc1ccccc1F.

What is the InChIKey of 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione?

The InChIKey is VJQDDARUUKRQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-29-21-20(22(33)28-24(29)34)32(15-17-7-3-5-9-19(17)26)23(27-21)31-12-10-30(11-13-31)14-16-6-2-4-8-18(16)25/h2-9H,10-15H2,1H3,(H,28,33,34).

What are the key properties of 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione?

7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 466.49 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 16618682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).