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

C17H22N8O2S — CID 663902

IUPAC3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1
InChIInChI=1S/C17H22N8O2S/c1-22-6-8-24(9-7-22)16-20-13-12(14(26)21-17(27)23(13)2)25(16)10-11-28-15-18-4-3-5-19-15/h3-5H,6-11H2,1-2H3,(H,21,26,27)
InChIKeyQNNQMLSPARZWGX-UHFFFAOYSA-N
MW402.48 g/mol
LogP-0.24
Rot. Bonds5

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

3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 663902) has the molecular formula C17H22N8O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID663902
Molecular FormulaC17H22N8O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1
InChIInChI=1S/C17H22N8O2S/c1-22-6-8-24(9-7-22)16-20-13-12(14(26)21-17(27)23(13)2)25(16)10-11-28-15-18-4-3-5-19-15/h3-5H,6-11H2,1-2H3,(H,21,26,27)
InChIKeyQNNQMLSPARZWGX-UHFFFAOYSA-N
XLogP-0.24
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 663902) is 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1.
What is the InChIKey of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is QNNQMLSPARZWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O2S/c1-22-6-8-24(9-7-22)16-20-13-12(14(26)21-17(27)23(13)2)25(16)10-11-28-15-18-4-3-5-19-15/h3-5H,6-11H2,1-2H3,(H,21,26,27).
What are the key properties of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 402.48 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 663902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).