7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione

C21H27N5O2S — CID 662562

IUPAC7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H27N5O2S/c1-23-18-17(19(27)24(2)21(23)28)26(15-16-9-5-3-6-10-16)20(22-18)29-14-13-25-11-7-4-8-12-25/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3
InChIKeyBDPSOPZZXIOVGF-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.06
Rot. Bonds6

About 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione

7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione (PubChem CID 662562) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
PubChem CID662562
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H27N5O2S/c1-23-18-17(19(27)24(2)21(23)28)26(15-16-9-5-3-6-10-16)20(22-18)29-14-13-25-11-7-4-8-12-25/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3
InChIKeyBDPSOPZZXIOVGF-UHFFFAOYSA-N
XLogP2.06
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione (CID 662562) is 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione is Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione?
The InChIKey is BDPSOPZZXIOVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-23-18-17(19(27)24(2)21(23)28)26(15-16-9-5-3-6-10-16)20(22-18)29-14-13-25-11-7-4-8-12-25/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione has a molecular weight of 413.55 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 662562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).