tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline

C88H108Cl5F4N15O18S4 — CID 159206527

About tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline

tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline (PubChem CID 159206527) has the molecular formula C88H108Cl5F4N15O18S4 and a molecular weight of 2045.44 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline
• PubChem CID: 159206527
• Molecular Formula: C88H108Cl5F4N15O18S4
• Molecular Weight: 2045.44 g/mol
• Exact Mass: 2041.53
• IUPAC Name: tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ncnc(Cl)c1CCNc1ccc(S(C)(=O)=O)cc1F)C2.CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(N)c(F)c1.CS(=O)(=O)c1ccc(NCCc2c(Cl)ncnc2Cl)c(F)c1.O=CCc1c(Cl)ncnc1Cl
• InChI: InChI=1S/C25H32ClFN4O5S.C25H31FN4O5S.C13H12Cl2FN3O2S.C12H21NO3.C7H8FNO2S.C6H4Cl2N2O/c1-25(2,3)36-24(32)31-15-5-6-16(31)12-17(11-15)35-23-19(22(26)29-14-30-23)9-10-28-21-8-7-18(13-20(21)27)37(4,33)34;1-25(2,3)35-24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)36(4,32)33;1-22(20,21)8-2-3-11(10(16)6-8)17-5-4-9-12(14)18-7-19-13(9)15;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-12(10,11)5-2-3-7(9)6(8)4-5;7-5-4(1-2-11)6(8)10-3-9-5/h7-8,13-17,28H,5-6,9-12H2,1-4H3;7-8,13-17H,5-6,9-12H2,1-4H3;2-3,6-7,17H,4-5H2,1H3;8-10,14H,4-7H2,1-3H3;2-4H,9H2,1H3;2-3H,1H2
• InChIKey: KPYLWFJQHPCFJW-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 437.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.44
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline?

The IUPAC name of tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline (CID 159206527) is tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline.

What is the SMILES notation for tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline?

The canonical SMILES for tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline is CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ncnc(Cl)c1CCNc1ccc(S(C)(=O)=O)cc1F)C2.CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.CS(=O)(=O)c1ccc(N)c(F)c1.CS(=O)(=O)c1ccc(NCCc2c(Cl)ncnc2Cl)c(F)c1.O=CCc1c(Cl)ncnc1Cl.

What is the InChIKey of tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline?

The InChIKey is KPYLWFJQHPCFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O5S.C25H31FN4O5S.C13H12Cl2FN3O2S.C12H21NO3.C7H8FNO2S.C6H4Cl2N2O/c1-25(2,3)36-24(32)31-15-5-6-16(31)12-17(11-15)35-23-19(22(26)29-14-30-23)9-10-28-21-8-7-18(13-20(21)27)37(4,33)34;1-25(2,3)35-24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)36(4,32)33;1-22(20,21)8-2-3-11(10(16)6-8)17-5-4-9-12(14)18-7-19-13(9)15;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-12(10,11)5-2-3-7(9)6(8)4-5;7-5-4(1-2-11)6(8)10-3-9-5/h7-8,13-17,28H,5-6,9-12H2,1-4H3;7-8,13-17H,5-6,9-12H2,1-4H3;2-3,6-7,17H,4-5H2,1H3;8-10,14H,4-7H2,1-3H3;2-4H,9H2,1H3;2-3H,1H2.

What are the key properties of tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline?

tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline has a molecular weight of 2045.44 g/mol, XLogP of 15.89, 19 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-5-[2-(2-fluoro-4-methylsulfonylanilino)ethyl]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(4,6-dichloropyrimidin-5-yl)acetaldehyde;N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2-fluoro-4-methylsulfonylaniline;2-fluoro-4-methylsulfonylaniline is sourced from PubChem (CID 159206527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).