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

C26H25FN6O3 — CID 135217830

IUPAC3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(C3CC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C26H25FN6O3/c27-15-9-16-23(32-33-24(16)28-11-15)25-29-17(19-8-7-18(36-19)12-1-2-12)10-20(31-25)30-22-14-5-3-13(4-6-14)21(22)26(34)35/h7-14,21-22H,1-6H2,(H,34,35)(H,28,32,33)(H,29,30,31)
InChIKeyNDIAXUFXKOGIRL-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.99
Rot. Bonds6

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

3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135217830) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135217830
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(C3CC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C26H25FN6O3/c27-15-9-16-23(32-33-24(16)28-11-15)25-29-17(19-8-7-18(36-19)12-1-2-12)10-20(31-25)30-22-14-5-3-13(4-6-14)21(22)26(34)35/h7-14,21-22H,1-6H2,(H,34,35)(H,28,32,33)(H,29,30,31)
InChIKeyNDIAXUFXKOGIRL-UHFFFAOYSA-N
XLogP4.99
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-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-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135217830) is 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(C3CC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.
What is the InChIKey of 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NDIAXUFXKOGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c27-15-9-16-23(32-33-24(16)28-11-15)25-29-17(19-8-7-18(36-19)12-1-2-12)10-20(31-25)30-22-14-5-3-13(4-6-14)21(22)26(34)35/h7-14,21-22H,1-6H2,(H,34,35)(H,28,32,33)(H,29,30,31).
What are the key properties of 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-cyclopropylfuran-2-yl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135217830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).