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

C25H31FN4O5S — CID 58338107

About 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-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58338107) has the molecular formula C25H31FN4O5S and a molecular weight of 518.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58338107
• Molecular Formula: C25H31FN4O5S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.20
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2
• InChI: InChI=1S/C25H31FN4O5S/c1-25(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/h7-8,13-17H,5-6,9-12H2,1-4H3
• InChIKey: ZPOBMUWICLDANV-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 58338107) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ncnc3c1CCN3c1ccc(S(C)(=O)=O)cc1F)C2.

What is the InChIKey of 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?

The InChIKey is ZPOBMUWICLDANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S/c1-25(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/h7-8,13-17H,5-6,9-12H2,1-4H3.

What are the key properties of 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-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58338107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).