5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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

C114H111F4N21O4S — CID 159146691

About 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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 159146691) has the molecular formula C114H111F4N21O4S and a molecular weight of 1947.34 g/mol. Its IUPAC name is 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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: 159146691
• Molecular Formula: C114H111F4N21O4S
• Molecular Weight: 1947.34 g/mol
• Exact Mass: 1945.88
• IUPAC Name: 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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: CC1C2CCC(CC2)C1Cc1cc(-c2cc3c(o2)CCCC3)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-n3cccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
• InChI: InChI=1S/C30H28FN5O.C28H27FN6O.C28H26FN5OS.C28H30FN5O/c1-17-18-7-9-19(10-8-18)23(17)14-22-15-25(27-12-11-26(37-27)20-5-3-2-4-6-20)34-30(33-22)28-24-13-21(31)16-32-29(24)36-35-28;1-16-17-4-6-18(7-5-17)21(16)13-20-14-23(24-8-9-25(36-24)35-10-2-3-11-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26;1-15-16-4-6-17(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;1-15-16-6-8-17(9-7-16)21(15)12-20-13-23(25-10-18-4-2-3-5-24(18)35-25)32-28(31-20)26-22-11-19(29)14-30-27(22)34-33-26/h2-6,11-13,15-19,23H,7-10,14H2,1H3,(H,32,35,36);2-3,8-12,14-18,21H,4-7,13H2,1H3,(H,30,33,34);2-3,8-11,13-17,20H,4-7,12H2,1H3,(H,30,33,34);10-11,13-17,21H,2-9,12H2,1H3,(H,30,33,34)
• InChIKey: KITOTVVCAFQDHN-UHFFFAOYSA-N
• XLogP: 26.78
• TPSA: 326.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.34
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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 159146691) is 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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 CC1C2CCC(CC2)C1Cc1cc(-c2cc3c(o2)CCCC3)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-n3cccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.

What is the InChIKey of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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 KITOTVVCAFQDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O.C28H27FN6O.C28H26FN5OS.C28H30FN5O/c1-17-18-7-9-19(10-8-18)23(17)14-22-15-25(27-12-11-26(37-27)20-5-3-2-4-6-20)34-30(33-22)28-24-13-21(31)16-32-29(24)36-35-28;1-16-17-4-6-18(7-5-17)21(16)13-20-14-23(24-8-9-25(36-24)35-10-2-3-11-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26;1-15-16-4-6-17(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;1-15-16-6-8-17(9-7-16)21(15)12-20-13-23(25-10-18-4-2-3-5-24(18)35-25)32-28(31-20)26-22-11-19(29)14-30-27(22)34-33-26/h2-6,11-13,15-19,23H,7-10,14H2,1H3,(H,32,35,36);2-3,8-12,14-18,21H,4-7,13H2,1H3,(H,30,33,34);2-3,8-11,13-17,20H,4-7,12H2,1H3,(H,30,33,34);10-11,13-17,21H,2-9,12H2,1H3,(H,30,33,34).

What are the key properties of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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 1947.34 g/mol, XLogP of 26.78, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(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 159146691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).