7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one

C17H22N6O2S — CID 70859794

IUPAC7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(SCc3ccco3)n(C)c(=O)c21
InChIInChI=1S/C17H22N6O2S/c1-3-23-13-14(19-16(23)22-8-6-18-7-9-22)20-17(21(2)15(13)24)26-11-12-5-4-10-25-12/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyFAKRUAHEBXYDJD-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.44
Rot. Bonds5

About 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one

7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one (PubChem CID 70859794) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one
PubChem CID70859794
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(SCc3ccco3)n(C)c(=O)c21
InChIInChI=1S/C17H22N6O2S/c1-3-23-13-14(19-16(23)22-8-6-18-7-9-22)20-17(21(2)15(13)24)26-11-12-5-4-10-25-12/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyFAKRUAHEBXYDJD-UHFFFAOYSA-N
XLogP1.44
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one?
The IUPAC name of 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one (CID 70859794) is 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one.
What is the SMILES notation for 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one?
The canonical SMILES for 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one is CCn1c(N2CCNCC2)nc2nc(SCc3ccco3)n(C)c(=O)c21.
What is the InChIKey of 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one?
The InChIKey is FAKRUAHEBXYDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-3-23-13-14(19-16(23)22-8-6-18-7-9-22)20-17(21(2)15(13)24)26-11-12-5-4-10-25-12/h4-5,10,18H,3,6-9,11H2,1-2H3.
What are the key properties of 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one?
7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one has a molecular weight of 374.47 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 70859794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).