2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine

C13H19FN6O2S — CID 142789940

IUPAC2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine
SMILESCS(=O)(=O)N1CCCC(CCn2cnc3c(N)nc(F)nc32)C1
InChIInChI=1S/C13H19FN6O2S/c1-23(21,22)20-5-2-3-9(7-20)4-6-19-8-16-10-11(15)17-13(14)18-12(10)19/h8-9H,2-7H2,1H3,(H2,15,17,18)
InChIKeyLHIYRMXMWOCRDM-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.61
Rot. Bonds4

About 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine

2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine (PubChem CID 142789940) has the molecular formula C13H19FN6O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine
PubChem CID142789940
Molecular FormulaC13H19FN6O2S
Molecular Weight342.40 g/mol
Exact Mass342.13
IUPAC Name2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine
SMILESCS(=O)(=O)N1CCCC(CCn2cnc3c(N)nc(F)nc32)C1
InChIInChI=1S/C13H19FN6O2S/c1-23(21,22)20-5-2-3-9(7-20)4-6-19-8-16-10-11(15)17-13(14)18-12(10)19/h8-9H,2-7H2,1H3,(H2,15,17,18)
InChIKeyLHIYRMXMWOCRDM-UHFFFAOYSA-N
XLogP0.61
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine?
The IUPAC name of 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine (CID 142789940) is 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine?
The canonical SMILES for 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine is CS(=O)(=O)N1CCCC(CCn2cnc3c(N)nc(F)nc32)C1.
What is the InChIKey of 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine?
The InChIKey is LHIYRMXMWOCRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN6O2S/c1-23(21,22)20-5-2-3-9(7-20)4-6-19-8-16-10-11(15)17-13(14)18-12(10)19/h8-9H,2-7H2,1H3,(H2,15,17,18).
What are the key properties of 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine?
2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine has a molecular weight of 342.40 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine is sourced from PubChem (CID 142789940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).