tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H30FN5O5S — CID 90377128

IUPACtert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES[H]/N=C/c1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FN5O5S/c1-24(2,3)35-23(31)30-14-5-6-15(30)10-16(9-14)34-22-18(12-26)21(27-13-28-22)29-20-8-7-17(11-19(20)25)36(4,32)33/h7-8,11-16,26H,5-6,9-10H2,1-4H3,(H,27,28,29)/b26-12+
InChIKeyMELHHTRFJRIJSR-RPPGKUMJSA-N
MW519.60 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90377128) has the molecular formula C24H30FN5O5S and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID90377128
Molecular FormulaC24H30FN5O5S
Molecular Weight519.60 g/mol
Exact Mass519.20
IUPAC Nametert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES[H]/N=C/c1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FN5O5S/c1-24(2,3)35-23(31)30-14-5-6-15(30)10-16(9-14)34-22-18(12-26)21(27-13-28-22)29-20-8-7-17(11-19(20)25)36(4,32)33/h7-8,11-16,26H,5-6,9-10H2,1-4H3,(H,27,28,29)/b26-12+
InChIKeyMELHHTRFJRIJSR-RPPGKUMJSA-N
XLogP4.07
TPSA134.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602
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 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415143
tert-butyl 7-[6-(2-chloro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 122194338
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414589
6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide
CID 161116858
(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338144
tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 56960837
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 90377128) is tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is [H]/N=C/c1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MELHHTRFJRIJSR-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H30FN5O5S/c1-24(2,3)35-23(31)30-14-5-6-15(30)10-16(9-14)34-22-18(12-26)21(27-13-28-22)29-20-8-7-17(11-19(20)25)36(4,32)33/h7-8,11-16,26H,5-6,9-10H2,1-4H3,(H,27,28,29)/b26-12+.
What are the key properties of tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90377128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).