3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C42H36ClFN8O2 — CID 146458947

About 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146458947) has the molecular formula C42H36ClFN8O2 and a molecular weight of 739.26 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 146458947
• Molecular Formula: C42H36ClFN8O2
• Molecular Weight: 739.26 g/mol
• Exact Mass: 738.26
• IUPAC Name: 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cn1cc(-c2nc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)nc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1
• InChI: InChI=1S/C42H36ClFN8O2/c1-51-23-27(21-46-51)36-34(44)39(48-35-26-19-17-25(18-20-26)33(35)41(53)54)50-38(49-36)31-24-52(40-37(31)47-32(43)22-45-40)42(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-16,21-26,33,35H,17-20H2,1H3,(H,53,54)(H,48,49,50)
• InChIKey: KNIALUSAAXPNJK-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.26
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146458947) is 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1cc(-c2nc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)nc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1.

What is the InChIKey of 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is KNIALUSAAXPNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36ClFN8O2/c1-51-23-27(21-46-51)36-34(44)39(48-35-26-19-17-25(18-20-26)33(35)41(53)54)50-38(49-36)31-24-52(40-37(31)47-32(43)22-45-40)42(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-16,21-26,33,35H,17-20H2,1H3,(H,53,54)(H,48,49,50).

What are the key properties of 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 739.26 g/mol, XLogP of 8.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146458947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).