8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

C19H26N8O2S — CID 664546

IUPAC8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1
InChIInChI=1S/C19H26N8O2S/c1-3-25-9-11-26(12-10-25)18-22-15-14(16(28)23-19(29)24(15)2)27(18)8-5-13-30-17-20-6-4-7-21-17/h4,6-7H,3,5,8-13H2,1-2H3,(H,23,28,29)
InChIKeyGXGXNDWVJSEHQZ-UHFFFAOYSA-N
MW430.54 g/mol
LogP0.54
Rot. Bonds7

About 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (PubChem CID 664546) has the molecular formula C19H26N8O2S and a molecular weight of 430.54 g/mol. Its IUPAC name is 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
PubChem CID664546
Molecular FormulaC19H26N8O2S
Molecular Weight430.54 g/mol
Exact Mass430.19
IUPAC Name8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1
InChIInChI=1S/C19H26N8O2S/c1-3-25-9-11-26(12-10-25)18-22-15-14(16(28)23-19(29)24(15)2)27(18)8-5-13-30-17-20-6-4-7-21-17/h4,6-7H,3,5,8-13H2,1-2H3,(H,23,28,29)
InChIKeyGXGXNDWVJSEHQZ-UHFFFAOYSA-N
XLogP0.54
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The IUPAC name of 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (CID 664546) is 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1.
What is the InChIKey of 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The InChIKey is GXGXNDWVJSEHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2S/c1-3-25-9-11-26(12-10-25)18-22-15-14(16(28)23-19(29)24(15)2)27(18)8-5-13-30-17-20-6-4-7-21-17/h4,6-7H,3,5,8-13H2,1-2H3,(H,23,28,29).
What are the key properties of 8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
8-(4-ethylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione has a molecular weight of 430.54 g/mol, XLogP of 0.54, 7 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)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is sourced from PubChem (CID 664546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).