3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C43H40ClN7O2 — CID 155229894

About 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155229894) has the molecular formula C43H40ClN7O2 and a molecular weight of 722.29 g/mol. Its IUPAC name is 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 155229894
• Molecular Formula: C43H40ClN7O2
• Molecular Weight: 722.29 g/mol
• Exact Mass: 721.29
• IUPAC Name: 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC(C)n1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)cc34)nc21
• InChI: InChI=1S/C43H40ClN7O2/c1-26(2)50-23-22-33-38(46-36-28-20-18-27(19-21-28)35(36)42(52)53)47-39(48-41(33)50)37-34-24-32(44)25-45-40(34)51(49-37)43(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-28,35-36H,18-21H2,1-2H3,(H,52,53)(H,46,47,48)
• InChIKey: HSZDNPLAGSGRTC-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 110.75 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	722.29
LogP ≤ 5	9.22
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-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155229894) is 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)n1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)cc34)nc21.

What is the InChIKey of 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is HSZDNPLAGSGRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40ClN7O2/c1-26(2)50-23-22-33-38(46-36-28-20-18-27(19-21-28)35(36)42(52)53)47-39(48-41(33)50)37-34-24-32(44)25-45-40(34)51(49-37)43(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-28,35-36H,18-21H2,1-2H3,(H,52,53)(H,46,47,48).

What are the key properties of 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 722.29 g/mol, XLogP of 9.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155229894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).