2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine

C₃₀H₃₃N₇OS — CID 117078951

About 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine

2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117078951) has the molecular formula C₃₀H₃₃N₇OS and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
• PubChem CID: 117078951
• Molecular Formula: C₃₀H₃₃N₇OS
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.25
• IUPAC Name: 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
• SMILES: COc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3-c2ccsc2)cc1
• InChI: InChI=1S/C30H33N7OS/c1-38-26-9-7-22(8-10-26)11-15-31-28-27-29(37(21-32-27)25-14-18-39-20-25)35-30(34-28)33-24-12-16-36(17-13-24)19-23-5-3-2-4-6-23/h2-10,14,18,20-21,24H,11-13,15-17,19H2,1H3,(H2,31,33,34,35)
• InChIKey: WEIDUYDWIKZULI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 80.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?

The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine (CID 117078951) is 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine.

What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?

The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine is COc1ccc(CCNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3-c2ccsc2)cc1.

What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?

The InChIKey is WEIDUYDWIKZULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS/c1-38-26-9-7-22(8-10-26)11-15-31-28-27-29(37(21-32-27)25-14-18-39-20-25)35-30(34-28)33-24-12-16-36(17-13-24)19-23-5-3-2-4-6-23/h2-10,14,18,20-21,24H,11-13,15-17,19H2,1H3,(H2,31,33,34,35).

What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine?

2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 539.71 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117078951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117078951 — identifiers, structure, computed properties (public domain)

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