7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione

C22H23ClN6O4 — CID 78227891

About 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78227891) has the molecular formula C22H23ClN6O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
• PubChem CID: 78227891
• Molecular Formula: C22H23ClN6O4
• Molecular Weight: 470.92 g/mol
• Exact Mass: 470.15
• IUPAC Name: 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
• SMILES: CN1C(=O)NC(=O)C2C1N=C(N1CCN(C(=O)c3ccco3)CC1)N2Cc1ccccc1Cl
• InChI: InChI=1S/C22H23ClN6O4/c1-26-18-17(19(30)25-22(26)32)29(13-14-5-2-3-6-15(14)23)21(24-18)28-10-8-27(9-11-28)20(31)16-7-4-12-33-16/h2-7,12,17-18H,8-11,13H2,1H3,(H,25,30,32)
• InChIKey: YYCMOQQIZSXVGM-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 101.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.92
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?

The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 78227891) is 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione.

What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?

The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCN(C(=O)c3ccco3)CC1)N2Cc1ccccc1Cl.

What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?

The InChIKey is YYCMOQQIZSXVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4/c1-26-18-17(19(30)25-22(26)32)29(13-14-5-2-3-6-15(14)23)21(24-18)28-10-8-27(9-11-28)20(31)16-7-4-12-33-16/h2-7,12,17-18H,8-11,13H2,1H3,(H,25,30,32).

What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?

7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 470.92 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78227891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).