3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H31FN8O3 — CID 135218246

About 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135218246) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 135218246
• Molecular Formula: C28H31FN8O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CN1CCN(c2ccc(-c3cc(NC4C5CCC(CC5)C4C(=O)O)nc(-c4[nH]nc5ncc(F)cc45)n3)o2)CC1
• InChI: InChI=1S/C28H31FN8O3/c1-36-8-10-37(11-9-36)22-7-6-20(40-22)19-13-21(32-24-16-4-2-15(3-5-16)23(24)28(38)39)33-27(31-19)25-18-12-17(29)14-30-26(18)35-34-25/h6-7,12-16,23-24H,2-5,8-11H2,1H3,(H,38,39)(H,30,34,35)(H,31,32,33)
• InChIKey: IUVFXEZWPHBJHS-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 136.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135218246) is 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CN1CCN(c2ccc(-c3cc(NC4C5CCC(CC5)C4C(=O)O)nc(-c4[nH]nc5ncc(F)cc45)n3)o2)CC1.

What is the InChIKey of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is IUVFXEZWPHBJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-36-8-10-37(11-9-36)22-7-6-20(40-22)19-13-21(32-24-16-4-2-15(3-5-16)23(24)28(38)39)33-27(31-19)25-18-12-17(29)14-30-26(18)35-34-25/h6-7,12-16,23-24H,2-5,8-11H2,1H3,(H,38,39)(H,30,34,35)(H,31,32,33).

What are the key properties of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 546.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135218246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).