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

C28H29FN6O4 — CID 129228804

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228804) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-2-yl)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)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 129228804
• Molecular Formula: C28H29FN6O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C28H29FN6O4/c29-17-11-18-19(14-31-26(18)30-13-17)27-32-20(21-5-6-23(39-21)35-7-9-38-10-8-35)12-22(34-27)33-25-16-3-1-15(2-4-16)24(25)28(36)37/h5-6,11-16,24-25H,1-4,7-10H2,(H,30,31)(H,36,37)(H,32,33,34)
• InChIKey: VBWJDSZNQSCXHI-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 129.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-2-yl)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)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228804) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-2-yl)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)-6-(5-morpholin-4-ylfuran-2-yl)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)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)o2)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-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is VBWJDSZNQSCXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4/c29-17-11-18-19(14-31-26(18)30-13-17)27-32-20(21-5-6-23(39-21)35-7-9-38-10-8-35)12-22(34-27)33-25-16-3-1-15(2-4-16)24(25)28(36)37/h5-6,11-16,24-25H,1-4,7-10H2,(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)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).