6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine

C24H28N6S — CID 46903613

IUPAC6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine
SMILESCSc1ncnc2c1ncn2CCCN1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H28N6S/c1-31-24-22-23(25-17-26-24)30(18-27-22)11-5-10-28-12-14-29(15-13-28)16-20-8-4-7-19-6-2-3-9-21(19)20/h2-4,6-9,17-18H,5,10-16H2,1H3
InChIKeyIIXYGNGSZRUPMC-UHFFFAOYSA-N
MW432.60 g/mol
LogP3.91
Rot. Bonds7

About 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine

6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine (PubChem CID 46903613) has the molecular formula C24H28N6S and a molecular weight of 432.60 g/mol. Its IUPAC name is 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine.

Molecular Properties

Compound Name6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine
PubChem CID46903613
Molecular FormulaC24H28N6S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine
SMILESCSc1ncnc2c1ncn2CCCN1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H28N6S/c1-31-24-22-23(25-17-26-24)30(18-27-22)11-5-10-28-12-14-29(15-13-28)16-20-8-4-7-19-6-2-3-9-21(19)20/h2-4,6-9,17-18H,5,10-16H2,1H3
InChIKeyIIXYGNGSZRUPMC-UHFFFAOYSA-N
XLogP3.91
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine?
The IUPAC name of 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine (CID 46903613) is 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine.
What is the SMILES notation for 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine?
The canonical SMILES for 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine is CSc1ncnc2c1ncn2CCCN1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine?
The InChIKey is IIXYGNGSZRUPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6S/c1-31-24-22-23(25-17-26-24)30(18-27-22)11-5-10-28-12-14-29(15-13-28)16-20-8-4-7-19-6-2-3-9-21(19)20/h2-4,6-9,17-18H,5,10-16H2,1H3.
What are the key properties of 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine?
6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine has a molecular weight of 432.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-9-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]purine is sourced from PubChem (CID 46903613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).