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

C23H21ClN6O2S — CID 146458964

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

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146458964) has the molecular formula C23H21ClN6O2S and a molecular weight of 480.98 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 146458964
• Molecular Formula: C23H21ClN6O2S
• Molecular Weight: 480.98 g/mol
• Exact Mass: 480.11
• IUPAC Name: 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-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(Cl)nc23)n1
• InChI: InChI=1S/C23H21ClN6O2S/c24-16-10-26-22-20(28-16)13(9-25-22)21-27-14(15-2-1-7-33-15)8-17(30-21)29-19-12-5-3-11(4-6-12)18(19)23(31)32/h1-2,7-12,18-19H,3-6H2,(H,25,26)(H,31,32)(H,27,29,30)
• InChIKey: IGKQRXSEDFVDKE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.98
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146458964) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-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-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(Cl)nc23)n1.

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

The InChIKey is IGKQRXSEDFVDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2S/c24-16-10-26-22-20(28-16)13(9-25-22)21-27-14(15-2-1-7-33-15)8-17(30-21)29-19-12-5-3-11(4-6-12)18(19)23(31)32/h1-2,7-12,18-19H,3-6H2,(H,25,26)(H,31,32)(H,27,29,30).

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

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 480.98 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146458964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).