5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

C28H26FN5OS — CID 157393308

About 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 157393308) has the molecular formula C28H26FN5OS and a molecular weight of 499.62 g/mol. Its IUPAC name is 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 157393308
• Molecular Formula: C28H26FN5OS
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.18
• IUPAC Name: 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
• InChI: InChI=1S/C28H26FN5OS/c1-15-16-4-6-17(7-5-16)20(15)12-19-13-22(23-8-9-24(35-23)25-3-2-10-36-25)32-28(31-19)26-21-11-18(29)14-30-27(21)34-33-26/h2-3,8-11,13-17,20H,4-7,12H2,1H3,(H,30,33,34)/t15-,16?,17?,20+/m0/s1
• InChIKey: CPSZCEACSSDOHO-MVBPIPQGSA-N
• XLogP: 7.16
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 157393308) is 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.

What is the InChIKey of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is CPSZCEACSSDOHO-MVBPIPQGSA-N. The full InChI is InChI=1S/C28H26FN5OS/c1-15-16-4-6-17(7-5-16)20(15)12-19-13-22(23-8-9-24(35-23)25-3-2-10-36-25)32-28(31-19)26-21-11-18(29)14-30-27(21)34-33-26/h2-3,8-11,13-17,20H,4-7,12H2,1H3,(H,30,33,34)/t15-,16?,17?,20+/m0/s1.

What are the key properties of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 499.62 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 157393308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).