8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C26H38N6O4 — CID 91901326

About 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 91901326) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 91901326
• Molecular Formula: C26H38N6O4
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.30
• IUPAC Name: 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)COc2cc(C)ccc2C(C)C)CC1
• InChI: InChI=1S/C26H38N6O4/c1-7-30-10-12-31(13-11-30)25-27-23-22(24(34)29(6)26(35)28(23)5)32(25)15-19(33)16-36-21-14-18(4)8-9-20(21)17(2)3/h8-9,14,17,19,33H,7,10-13,15-16H2,1-6H3
• InChIKey: XKQOTQXABTZJEO-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 91901326) is 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)COc2cc(C)ccc2C(C)C)CC1.

What is the InChIKey of 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is XKQOTQXABTZJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-7-30-10-12-31(13-11-30)25-27-23-22(24(34)29(6)26(35)28(23)5)32(25)15-19(33)16-36-21-14-18(4)8-9-20(21)17(2)3/h8-9,14,17,19,33H,7,10-13,15-16H2,1-6H3.

What are the key properties of 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 498.63 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 91901326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).