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

C27H28FN7O4 — CID 155239491

About 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-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-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155239491) has the molecular formula C27H28FN7O4 and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-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-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 155239491
• Molecular Formula: C27H28FN7O4
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.22
• IUPAC Name: 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
• InChI: InChI=1S/C27H28FN7O4/c28-16-11-17-24(33-34-25(17)29-13-16)26-30-18(19-5-6-21(39-19)35-7-9-38-10-8-35)12-20(32-26)31-23-15-3-1-14(2-4-15)22(23)27(36)37/h5-6,11-15,22-23H,1-4,7-10H2,(H,36,37)(H,29,33,34)(H,30,31,32)
• InChIKey: AUOYOIGHFBTGFM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 142.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	3.95
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-morpholin-4-ylfuran-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-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155239491) is 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-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-morpholin-4-ylfuran-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-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.

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

The InChIKey is AUOYOIGHFBTGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O4/c28-16-11-17-24(33-34-25(17)29-13-16)26-30-18(19-5-6-21(39-19)35-7-9-38-10-8-35)12-20(32-26)31-23-15-3-1-14(2-4-15)22(23)27(36)37/h5-6,11-15,22-23H,1-4,7-10H2,(H,36,37)(H,29,33,34)(H,30,31,32).

What are the key properties of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-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-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 533.56 g/mol, XLogP of 3.95, 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-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155239491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).