2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine

C24H27FN8O4S — CID 51348228

IUPAC2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCS(=O)(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)nc(F)nc32)C1
InChIInChI=1S/C24H27FN8O4S/c1-38(34,35)32-7-2-3-14(12-32)5-8-33-20(28-21-22(26)29-24(25)30-23(21)33)10-15-9-18-19(37-13-36-18)11-16(15)17-4-6-27-31-17/h4,6,9,11,14H,2-3,5,7-8,10,12-13H2,1H3,(H,27,31)(H2,26,29,30)
InChIKeyOMKOSHNCSVGARK-UHFFFAOYSA-N
MW542.60 g/mol
LogP2.32
Rot. Bonds7

About 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine

2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (PubChem CID 51348228) has the molecular formula C24H27FN8O4S and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
PubChem CID51348228
Molecular FormulaC24H27FN8O4S
Molecular Weight542.60 g/mol
Exact Mass542.19
IUPAC Name2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCS(=O)(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)nc(F)nc32)C1
InChIInChI=1S/C24H27FN8O4S/c1-38(34,35)32-7-2-3-14(12-32)5-8-33-20(28-21-22(26)29-24(25)30-23(21)33)10-15-9-18-19(37-13-36-18)11-16(15)17-4-6-27-31-17/h4,6,9,11,14H,2-3,5,7-8,10,12-13H2,1H3,(H,27,31)(H2,26,29,30)
InChIKeyOMKOSHNCSVGARK-UHFFFAOYSA-N
XLogP2.32
TPSA154.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The IUPAC name of 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (CID 51348228) is 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is CS(=O)(=O)N1CCCC(CCn2c(Cc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)nc(F)nc32)C1.
What is the InChIKey of 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The InChIKey is OMKOSHNCSVGARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O4S/c1-38(34,35)32-7-2-3-14(12-32)5-8-33-20(28-21-22(26)29-24(25)30-23(21)33)10-15-9-18-19(37-13-36-18)11-16(15)17-4-6-27-31-17/h4,6,9,11,14H,2-3,5,7-8,10,12-13H2,1H3,(H,27,31)(H2,26,29,30).
What are the key properties of 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine has a molecular weight of 542.60 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 51348228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).