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

C25H36N6O4 — CID 41475697

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

8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 41475697) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione
• PubChem CID: 41475697
• Molecular Formula: C25H36N6O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.28
• IUPAC Name: 8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione
• SMILES: CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cc(C)ccc2C(C)C)CC1
• InChI: InChI=1S/C25H36N6O4/c1-6-29-9-11-30(12-10-29)24-26-22-21(23(33)27-25(34)28(22)5)31(24)14-18(32)15-35-20-13-17(4)7-8-19(20)16(2)3/h7-8,13,16,18,32H,6,9-12,14-15H2,1-5H3,(H,27,33,34)/t18-/m0/s1
• InChIKey: UPSTZCMJPRYIDF-SFHVURJKSA-N
• XLogP: 1.44
• TPSA: 108.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 41475697) is 8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione.

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

The canonical SMILES for 8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione is CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cc(C)ccc2C(C)C)CC1.

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

The InChIKey is UPSTZCMJPRYIDF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-6-29-9-11-30(12-10-29)24-26-22-21(23(33)27-25(34)28(22)5)31(24)14-18(32)15-35-20-13-17(4)7-8-19(20)16(2)3/h7-8,13,16,18,32H,6,9-12,14-15H2,1-5H3,(H,27,33,34)/t18-/m0/s1.

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

8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 484.60 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-ethylpiperazin-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 41475697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).