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

C22H22FN7O2 — CID 129228827

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

3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228827) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 129228827
• Molecular Formula: C22H22FN7O2
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.18
• IUPAC Name: 3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cn1ncc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc21
• InChI: InChI=1S/C22H22FN7O2/c1-30-21-15(9-26-30)20(27-17-11-4-2-10(3-5-11)16(17)22(31)32)28-19(29-21)14-8-25-18-13(14)6-12(23)7-24-18/h6-11,16-17H,2-5H2,1H3,(H,24,25)(H,31,32)(H,27,28,29)
• InChIKey: BUUOJASVLFBVAI-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228827) is 3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for 3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1ncc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc21.

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

The InChIKey is BUUOJASVLFBVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-30-21-15(9-26-30)20(27-17-11-4-2-10(3-5-11)16(17)22(31)32)28-19(29-21)14-8-25-18-13(14)6-12(23)7-24-18/h6-11,16-17H,2-5H2,1H3,(H,24,25)(H,31,32)(H,27,28,29).

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

3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).