3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H22FN5O2S — CID 129228657

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228657) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 129228657
• Molecular Formula: C24H22FN5O2S
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.15
• IUPAC Name: 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C24H22FN5O2S/c25-14-8-15-16(11-27-22(15)26-10-14)23-28-17(18-2-1-7-33-18)9-19(30-23)29-21-13-5-3-12(4-6-13)20(21)24(31)32/h1-2,7-13,20-21H,3-6H2,(H,26,27)(H,31,32)(H,28,29,30)
• InChIKey: MUCXZKPNTOQCND-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228657) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(-c2c[nH]c3ncc(F)cc23)n1.

What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is MUCXZKPNTOQCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c25-14-8-15-16(11-27-22(15)26-10-14)23-28-17(18-2-1-7-33-18)9-19(30-23)29-21-13-5-3-12(4-6-13)20(21)24(31)32/h1-2,7-13,20-21H,3-6H2,(H,26,27)(H,31,32)(H,28,29,30).

What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).