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

C28H25FN6O2 — CID 129228926

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228926) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-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)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 129228926
• Molecular Formula: C28H25FN6O2
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.20
• IUPAC Name: 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccn(-c3ccccc3)c12
• InChI: InChI=1S/C28H25FN6O2/c29-17-12-19-20(14-31-25(19)30-13-17)26-32-21-10-11-35(18-4-2-1-3-5-18)24(21)27(34-26)33-23-16-8-6-15(7-9-16)22(23)28(36)37/h1-5,10-16,22-23H,6-9H2,(H,30,31)(H,36,37)(H,32,33,34)
• InChIKey: FZEJKAHCRMGLKE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	5.40
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)-5-phenylpyrrolo[3,2-d]pyrimidin-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)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228926) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-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)-5-phenylpyrrolo[3,2-d]pyrimidin-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)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccn(-c3ccccc3)c12.

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

The InChIKey is FZEJKAHCRMGLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c29-17-12-19-20(14-31-25(19)30-13-17)26-32-21-10-11-35(18-4-2-1-3-5-18)24(21)27(34-26)33-23-16-8-6-15(7-9-16)22(23)28(36)37/h1-5,10-16,22-23H,6-9H2,(H,30,31)(H,36,37)(H,32,33,34).

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 496.55 g/mol, XLogP of 5.40, 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)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).