3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C40H33FN6O2S — CID 155229826

About 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155229826) has the molecular formula C40H33FN6O2S and a molecular weight of 680.81 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 155229826
• Molecular Formula: C40H33FN6O2S
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.24
• IUPAC Name: 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)nc2sccc12
• InChI: InChI=1S/C40H33FN6O2S/c41-29-22-31-34(36-44-35(30-20-21-50-38(30)45-36)43-33-25-18-16-24(17-19-25)32(33)39(48)49)46-47(37(31)42-23-29)40(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,20-25,32-33H,16-19H2,(H,48,49)(H,43,44,45)
• InChIKey: USJVWGVWPHZYGJ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155229826) is 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)nc2sccc12.

What is the InChIKey of 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is USJVWGVWPHZYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FN6O2S/c41-29-22-31-34(36-44-35(30-20-21-50-38(30)45-36)43-33-25-18-16-24(17-19-25)32(33)39(48)49)46-47(37(31)42-23-29)40(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,20-25,32-33H,16-19H2,(H,48,49)(H,43,44,45).

What are the key properties of 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 680.81 g/mol, XLogP of 8.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155229826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).