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

C17H21N7O2S — CID 1091991

IUPAC3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1ncccn1
InChIInChI=1S/C17H21N7O2S/c1-22-13-12(14(25)21-17(22)26)24(10-11-27-15-18-6-5-7-19-15)16(20-13)23-8-3-2-4-9-23/h5-7H,2-4,8-11H2,1H3,(H,21,25,26)
InChIKeyQJMQHJSKCVPTCK-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.00
Rot. Bonds5

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

3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 1091991) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID1091991
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1ncccn1
InChIInChI=1S/C17H21N7O2S/c1-22-13-12(14(25)21-17(22)26)24(10-11-27-15-18-6-5-7-19-15)16(20-13)23-8-3-2-4-9-23/h5-7H,2-4,8-11H2,1H3,(H,21,25,26)
InChIKeyQJMQHJSKCVPTCK-UHFFFAOYSA-N
XLogP1.00
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 1091991) is 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1ncccn1.
What is the InChIKey of 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is QJMQHJSKCVPTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-22-13-12(14(25)21-17(22)26)24(10-11-27-15-18-6-5-7-19-15)16(20-13)23-8-3-2-4-9-23/h5-7H,2-4,8-11H2,1H3,(H,21,25,26).
What are the key properties of 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 387.47 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-piperidin-1-yl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 1091991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).