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

C43H37ClN6O2S — CID 146459014

About 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-methylthiophen-2-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)-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146459014) has the molecular formula C43H37ClN6O2S and a molecular weight of 737.33 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-methylthiophen-2-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)-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 146459014
• Molecular Formula: C43H37ClN6O2S
• Molecular Weight: 737.33 g/mol
• Exact Mass: 736.24
• IUPAC Name: 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)nc34)n2)s1
• InChI: InChI=1S/C43H37ClN6O2S/c1-26-17-22-34(53-26)33-23-36(48-38-28-20-18-27(19-21-28)37(38)42(51)52)49-40(46-33)32-25-50(41-39(32)47-35(44)24-45-41)43(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-17,22-25,27-28,37-38H,18-21H2,1H3,(H,51,52)(H,46,48,49)
• InChIKey: SCXRPPZBCDLTKD-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.33
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-6-(5-methylthiophen-2-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)-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146459014) is 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-methylthiophen-2-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)-6-(5-methylthiophen-2-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)-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)nc34)n2)s1.

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

The InChIKey is SCXRPPZBCDLTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37ClN6O2S/c1-26-17-22-34(53-26)33-23-36(48-38-28-20-18-27(19-21-28)37(38)42(51)52)49-40(46-33)32-25-50(41-39(32)47-35(44)24-45-41)43(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-17,22-25,27-28,37-38H,18-21H2,1H3,(H,51,52)(H,46,48,49).

What are the key properties of 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-methylthiophen-2-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)-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 737.33 g/mol, XLogP of 9.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146459014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).