(2S,3S)-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 135217889

IUPAC(2S,3S)-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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-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)/t13?,14?,21-,22-/m0/s1
InChIKeyNDIAXUFXKOGIRL-ITQCSFDJSA-N
MW488.52 g/mol
LogP4.99
Rot. Bonds6

About (2S,3S)-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

(2S,3S)-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 135217889) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is (2S,3S)-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 Name(2S,3S)-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 CID135217889
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name(2S,3S)-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
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-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)/t13?,14?,21-,22-/m0/s1
InChIKeyNDIAXUFXKOGIRL-ITQCSFDJSA-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 (2S,3S)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-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 (2S,3S)-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 135217889) is (2S,3S)-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 (2S,3S)-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 (2S,3S)-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)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(C3CC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.
What is the InChIKey of (2S,3S)-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-ITQCSFDJSA-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)/t13?,14?,21-,22-/m0/s1.
What are the key properties of (2S,3S)-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?
(2S,3S)-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 (2S,3S)-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 135217889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).