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

C23H21FN6O3 — CID 135218081

IUPAC3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccco2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C23H21FN6O3/c24-13-8-14-20(29-30-21(14)25-10-13)22-26-15(16-2-1-7-33-16)9-17(28-22)27-19-12-5-3-11(4-6-12)18(19)23(31)32/h1-2,7-12,18-19H,3-6H2,(H,31,32)(H,25,29,30)(H,26,27,28)
InChIKeyPQXKUEANHCBJRX-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.12
Rot. Bonds5

About 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(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-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135218081) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135218081
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccco2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C23H21FN6O3/c24-13-8-14-20(29-30-21(14)25-10-13)22-26-15(16-2-1-7-33-16)9-17(28-22)27-19-12-5-3-11(4-6-12)18(19)23(31)32/h1-2,7-12,18-19H,3-6H2,(H,31,32)(H,25,29,30)(H,26,27,28)
InChIKeyPQXKUEANHCBJRX-UHFFFAOYSA-N
XLogP4.12
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(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-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135218081) is 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(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-(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-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccco2)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-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is PQXKUEANHCBJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c24-13-8-14-20(29-30-21(14)25-10-13)22-26-15(16-2-1-7-33-16)9-17(28-22)27-19-12-5-3-11(4-6-12)18(19)23(31)32/h1-2,7-12,18-19H,3-6H2,(H,31,32)(H,25,29,30)(H,26,27,28).
What are the key properties of 3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(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-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 448.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135218081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).