7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane

C21H26ClFN6O5S — CID 53237761

IUPAC7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCS(=O)(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(c3ncc(Cl)cn3)C4)c2F)CC1
InChIInChI=1S/C21H26ClFN6O5S/c1-35(30,31)29-4-2-16(3-5-29)33-19-17(23)20(27-12-26-19)34-18-13-8-28(9-14(18)11-32-10-13)21-24-6-15(22)7-25-21/h6-7,12-14,16,18H,2-5,8-11H2,1H3
InChIKeyYKYNNDRJPJCBGW-UHFFFAOYSA-N
MW528.99 g/mol
LogP1.39
Rot. Bonds6

About 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane

7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 53237761) has the molecular formula C21H26ClFN6O5S and a molecular weight of 528.99 g/mol. Its IUPAC name is 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID53237761
Molecular FormulaC21H26ClFN6O5S
Molecular Weight528.99 g/mol
Exact Mass528.14
IUPAC Name7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCS(=O)(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(c3ncc(Cl)cn3)C4)c2F)CC1
InChIInChI=1S/C21H26ClFN6O5S/c1-35(30,31)29-4-2-16(3-5-29)33-19-17(23)20(27-12-26-19)34-18-13-8-28(9-14(18)11-32-10-13)21-24-6-15(22)7-25-21/h6-7,12-14,16,18H,2-5,8-11H2,1H3
InChIKeyYKYNNDRJPJCBGW-UHFFFAOYSA-N
XLogP1.39
TPSA119.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane (CID 53237761) is 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane is CS(=O)(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(c3ncc(Cl)cn3)C4)c2F)CC1.
What is the InChIKey of 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is YKYNNDRJPJCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6O5S/c1-35(30,31)29-4-2-16(3-5-29)33-19-17(23)20(27-12-26-19)34-18-13-8-28(9-14(18)11-32-10-13)21-24-6-15(22)7-25-21/h6-7,12-14,16,18H,2-5,8-11H2,1H3.
What are the key properties of 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 528.99 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 53237761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).