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

C27H34FN3O6S — CID 58415030

IUPAC2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OCC(C)(C)C
InChIInChI=1S/C27H34FN3O6S/c1-16-24(36-19-11-17-5-6-18(12-19)31(17)26(32)35-14-27(2,3)4)29-15-30-25(16)37-23-10-9-21(13-22(23)28)38(33,34)20-7-8-20/h9-10,13,15,17-20H,5-8,11-12,14H2,1-4H3
InChIKeyAZGFSKVADCXYCH-UHFFFAOYSA-N
MW547.65 g/mol
LogP5.21
Rot. Bonds7

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

2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58415030) has the molecular formula C27H34FN3O6S and a molecular weight of 547.65 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58415030
Molecular FormulaC27H34FN3O6S
Molecular Weight547.65 g/mol
Exact Mass547.22
IUPAC Name2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OCC(C)(C)C
InChIInChI=1S/C27H34FN3O6S/c1-16-24(36-19-11-17-5-6-18(12-19)31(17)26(32)35-14-27(2,3)4)29-15-30-25(16)37-23-10-9-21(13-22(23)28)38(33,34)20-7-8-20/h9-10,13,15,17-20H,5-8,11-12,14H2,1-4H3
InChIKeyAZGFSKVADCXYCH-UHFFFAOYSA-N
XLogP5.21
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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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
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 58414894
(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
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-methylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415130
tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate
CID 71243156
propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414734
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 46836063
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90832316
2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 69327708

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58415030) is 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AZGFSKVADCXYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O6S/c1-16-24(36-19-11-17-5-6-18(12-19)31(17)26(32)35-14-27(2,3)4)29-15-30-25(16)37-23-10-9-21(13-22(23)28)38(33,34)20-7-8-20/h9-10,13,15,17-20H,5-8,11-12,14H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 547.65 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58415030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).