3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H20ClN7O3 — CID 146459069

About 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146459069) has the molecular formula C24H20ClN7O3 and a molecular weight of 489.92 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 146459069
• Molecular Formula: C24H20ClN7O3
• Molecular Weight: 489.92 g/mol
• Exact Mass: 489.13
• IUPAC Name: 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(Cl)nc34)n2)o1
• InChI: InChI=1S/C24H20ClN7O3/c25-17-10-28-23-21(30-17)14(9-27-23)22-29-15(16-6-5-13(8-26)35-16)7-18(32-22)31-20-12-3-1-11(2-4-12)19(20)24(33)34/h5-7,9-12,19-20H,1-4H2,(H,27,28)(H,33,34)(H,29,31,32)
• InChIKey: JVMBECDUFUBZEZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 153.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.92
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146459069) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(Cl)nc34)n2)o1.

What is the InChIKey of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is JVMBECDUFUBZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O3/c25-17-10-28-23-21(30-17)14(9-27-23)22-29-15(16-6-5-13(8-26)35-16)7-18(32-22)31-20-12-3-1-11(2-4-12)19(20)24(33)34/h5-7,9-12,19-20H,1-4H2,(H,27,28)(H,33,34)(H,29,31,32).

What are the key properties of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 489.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyanofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146459069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).