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

C27H23ClN6O2 — CID 146458975

About 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(2-phenylethynyl)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-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146458975) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(2-phenylethynyl)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-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 146458975
• Molecular Formula: C27H23ClN6O2
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.16
• IUPAC Name: 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1cc(C#Cc2ccccc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
• InChI: InChI=1S/C27H23ClN6O2/c28-20-14-30-26-24(32-20)19(13-29-26)25-31-18(11-6-15-4-2-1-3-5-15)12-21(34-25)33-23-17-9-7-16(8-10-17)22(23)27(35)36/h1-5,12-14,16-17,22-23H,7-10H2,(H,29,30)(H,35,36)(H,31,33,34)
• InChIKey: SRSZDBFKSFSUBQ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(2-phenylethynyl)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-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146458975) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(2-phenylethynyl)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-(2-phenylethynyl)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-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(C#Cc2ccccc2)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-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is SRSZDBFKSFSUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c28-20-14-30-26-24(32-20)19(13-29-26)25-31-18(11-6-15-4-2-1-3-5-15)12-21(34-25)33-23-17-9-7-16(8-10-17)22(23)27(35)36/h1-5,12-14,16-17,22-23H,7-10H2,(H,29,30)(H,35,36)(H,31,33,34).

What are the key properties of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(2-phenylethynyl)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-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 498.97 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146458975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).