6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine

C17H22N8S — CID 46903612

IUPAC6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine
SMILESCSc1ncnc2c1ncn2CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H22N8S/c1-26-16-14-15(20-12-21-16)25(13-22-14)7-3-6-23-8-10-24(11-9-23)17-18-4-2-5-19-17/h2,4-5,12-13H,3,6-11H2,1H3
InChIKeyCNLSSGIUILVKAF-UHFFFAOYSA-N
MW370.49 g/mol
LogP1.55
Rot. Bonds6

About 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine

6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine (PubChem CID 46903612) has the molecular formula C17H22N8S and a molecular weight of 370.49 g/mol. Its IUPAC name is 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine.

Molecular Properties

Compound Name6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine
PubChem CID46903612
Molecular FormulaC17H22N8S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC Name6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine
SMILESCSc1ncnc2c1ncn2CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H22N8S/c1-26-16-14-15(20-12-21-16)25(13-22-14)7-3-6-23-8-10-24(11-9-23)17-18-4-2-5-19-17/h2,4-5,12-13H,3,6-11H2,1H3
InChIKeyCNLSSGIUILVKAF-UHFFFAOYSA-N
XLogP1.55
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine?
The IUPAC name of 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine (CID 46903612) is 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine.
What is the SMILES notation for 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine?
The canonical SMILES for 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine is CSc1ncnc2c1ncn2CCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine?
The InChIKey is CNLSSGIUILVKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8S/c1-26-16-14-15(20-12-21-16)25(13-22-14)7-3-6-23-8-10-24(11-9-23)17-18-4-2-5-19-17/h2,4-5,12-13H,3,6-11H2,1H3.
What are the key properties of 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine?
6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine has a molecular weight of 370.49 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine is sourced from PubChem (CID 46903612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).