3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane

C25H32FN3O6S2 — CID 58414894

IUPAC3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)CC(C)C
InChIInChI=1S/C25H32FN3O6S2/c1-15(2)13-36(30,31)29-17-4-5-18(29)11-19(10-17)34-24-16(3)25(28-14-27-24)35-23-9-8-21(12-22(23)26)37(32,33)20-6-7-20/h8-9,12,14-15,17-20H,4-7,10-11,13H2,1-3H3
InChIKeyHSFGVFDLKDGENN-UHFFFAOYSA-N
MW553.68 g/mol
LogP4.01
Rot. Bonds9

About 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane

3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 58414894) has the molecular formula C25H32FN3O6S2 and a molecular weight of 553.68 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID58414894
Molecular FormulaC25H32FN3O6S2
Molecular Weight553.68 g/mol
Exact Mass553.17
IUPAC Name3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)CC(C)C
InChIInChI=1S/C25H32FN3O6S2/c1-15(2)13-36(30,31)29-17-4-5-18(29)11-19(10-17)34-24-16(3)25(28-14-27-24)35-23-9-8-21(12-22(23)26)37(32,33)20-6-7-20/h8-9,12,14-15,17-20H,4-7,10-11,13H2,1-3H3
InChIKeyHSFGVFDLKDGENN-UHFFFAOYSA-N
XLogP4.01
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415030
4-(2-fluoro-4-methylsulfonylphenoxy)-5-methyl-6-[1-(4-methylpentyl)piperidin-4-yl]oxypyrimidine
CID 59856699
(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160918657
3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 58414900
6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine
CID 58414724
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
CID 87384042
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59856806
(1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 54581627
8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
CID 58415079

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 58414894) is 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane is Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)CC(C)C.
What is the InChIKey of 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is HSFGVFDLKDGENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O6S2/c1-15(2)13-36(30,31)29-17-4-5-18(29)11-19(10-17)34-24-16(3)25(28-14-27-24)35-23-9-8-21(12-22(23)26)37(32,33)20-6-7-20/h8-9,12,14-15,17-20H,4-7,10-11,13H2,1-3H3.
What are the key properties of 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 553.68 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).