8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione

C26H28N10O2S — CID 4534634

About 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione

8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione (PubChem CID 4534634) has the molecular formula C26H28N10O2S and a molecular weight of 544.65 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
• PubChem CID: 4534634
• Molecular Formula: C26H28N10O2S
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.21
• IUPAC Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1nnnn1-c1ccccc1
• InChI: InChI=1S/C26H28N10O2S/c1-32-22-21(23(37)28-25(32)38)35(16-17-39-26-29-30-31-36(26)20-10-6-3-7-11-20)24(27-22)34-14-12-33(13-15-34)18-19-8-4-2-5-9-19/h2-11H,12-18H2,1H3,(H,28,37,38)
• InChIKey: OKPJPBULGBLLEI-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?

The IUPAC name of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione (CID 4534634) is 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione.

What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?

The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1nnnn1-c1ccccc1.

What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?

The InChIKey is OKPJPBULGBLLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N10O2S/c1-32-22-21(23(37)28-25(32)38)35(16-17-39-26-29-30-31-36(26)20-10-6-3-7-11-20)24(27-22)34-14-12-33(13-15-34)18-19-8-4-2-5-9-19/h2-11H,12-18H2,1H3,(H,28,37,38).

What are the key properties of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?

8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione has a molecular weight of 544.65 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione is sourced from PubChem (CID 4534634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).