tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H33FN4O5S — CID 58414520

IUPACtert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN4O5S/c1-15-22(29-21-10-9-19(13-20(21)26)36(5,32)33)27-14-28-23(15)34-18-11-16-7-6-8-17(12-18)30(16)24(31)35-25(2,3)4/h9-10,13-14,16-18H,6-8,11-12H2,1-5H3,(H,27,28,29)
InChIKeyUXUXJVMQOUXCGN-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 58414520) has the molecular formula C25H33FN4O5S and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID58414520
Molecular FormulaC25H33FN4O5S
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Nametert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN4O5S/c1-15-22(29-21-10-9-19(13-20(21)26)36(5,32)33)27-14-28-23(15)34-18-11-16-7-6-8-17(12-18)30(16)24(31)35-25(2,3)4/h9-10,13-14,16-18H,6-8,11-12H2,1-5H3,(H,27,28,29)
InChIKeyUXUXJVMQOUXCGN-UHFFFAOYSA-N
XLogP4.77
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-(9-(2-fluoro-4-(methylsulfonyl)phenyl)-8-oxo-8,9-dihydro-7H-purin-6-yloxy)piperidine-1-carboxylate
CID 54582152
propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 134136399
(1-methylcyclopropyl) (1R,5R)-7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 145949889
4-[6-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11641004
4-[6-(6-Methanesulfonyl-2-methyl-pyridin-3-ylamino)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 23649212
1-Methylethyl 4-((7-(2-Fluoro-4-(methylsulfonyl)phenyl)-6,7-dihydro-5H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)-1-piperidinecarboxylate
CID 23653563
S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24896777
S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24896778
Tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897005
isopropyl 4-(6,7-dihydro-7-(4-(methylsulfonyl)phenyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 24897242
Methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897458
Ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 58414520) is tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is UXUXJVMQOUXCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O5S/c1-15-22(29-21-10-9-19(13-20(21)26)36(5,32)33)27-14-28-23(15)34-18-11-16-7-6-8-17(12-18)30(16)24(31)35-25(2,3)4/h9-10,13-14,16-18H,6-8,11-12H2,1-5H3,(H,27,28,29).
What are the key properties of tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 58414520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).