6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine

C26H27N7O — CID 117083225

About 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine

6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine (PubChem CID 117083225) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
• PubChem CID: 117083225
• Molecular Formula: C26H27N7O
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.23
• IUPAC Name: 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
• SMILES: COc1ccc(CCNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3C(C)C)cc1
• InChI: InChI=1S/C26H27N7O/c1-17(2)33-16-29-23-24(28-14-12-18-6-9-21(34-3)10-7-18)31-26(32-25(23)33)30-20-8-11-22-19(15-20)5-4-13-27-22/h4-11,13,15-17H,12,14H2,1-3H3,(H2,28,30,31,32)
• InChIKey: NXZBDHNFPBWDTH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 89.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine?

The IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine (CID 117083225) is 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine.

What is the SMILES notation for 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine?

The canonical SMILES for 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine is COc1ccc(CCNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3C(C)C)cc1.

What is the InChIKey of 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine?

The InChIKey is NXZBDHNFPBWDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-17(2)33-16-29-23-24(28-14-12-18-6-9-21(34-3)10-7-18)31-26(32-25(23)33)30-20-8-11-22-19(15-20)5-4-13-27-22/h4-11,13,15-17H,12,14H2,1-3H3,(H2,28,30,31,32).

What are the key properties of 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine?

6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine has a molecular weight of 453.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine is sourced from PubChem (CID 117083225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).