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

C18H24N8O2S — CID 667219

IUPAC3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1
InChIInChI=1S/C18H24N8O2S/c1-23-8-10-25(11-9-23)17-21-14-13(15(27)22-18(28)24(14)2)26(17)7-4-12-29-16-19-5-3-6-20-16/h3,5-6H,4,7-12H2,1-2H3,(H,22,27,28)
InChIKeyKMHLYRJSKVIOFC-UHFFFAOYSA-N
MW416.51 g/mol
LogP0.15
Rot. Bonds6

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

3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (PubChem CID 667219) has the molecular formula C18H24N8O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
PubChem CID667219
Molecular FormulaC18H24N8O2S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC Name3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1
InChIInChI=1S/C18H24N8O2S/c1-23-8-10-25(11-9-23)17-21-14-13(15(27)22-18(28)24(14)2)26(17)7-4-12-29-16-19-5-3-6-20-16/h3,5-6H,4,7-12H2,1-2H3,(H,22,27,28)
InChIKeyKMHLYRJSKVIOFC-UHFFFAOYSA-N
XLogP0.15
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 50.15
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 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (CID 667219) is 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1.
What is the InChIKey of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The InChIKey is KMHLYRJSKVIOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O2S/c1-23-8-10-25(11-9-23)17-21-14-13(15(27)22-18(28)24(14)2)26(17)7-4-12-29-16-19-5-3-6-20-16/h3,5-6H,4,7-12H2,1-2H3,(H,22,27,28).
What are the key properties of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione has a molecular weight of 416.51 g/mol, XLogP of 0.15, 6 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-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is sourced from PubChem (CID 667219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).