3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C41H34ClN7O3 — CID 155229877

About 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155229877) has the molecular formula C41H34ClN7O3 and a molecular weight of 708.22 g/mol. Its IUPAC name is 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)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)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 155229877
• Molecular Formula: C41H34ClN7O3
• Molecular Weight: 708.22 g/mol
• Exact Mass: 707.24
• IUPAC Name: 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ncco2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)n1
• InChI: InChI=1S/C41H34ClN7O3/c42-30-22-31-36(37-45-32(39-43-20-21-52-39)23-33(47-37)46-35-26-18-16-25(17-19-26)34(35)40(50)51)48-49(38(31)44-24-30)41(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,20-26,34-35H,16-19H2,(H,50,51)(H,45,46,47)
• InChIKey: DVLHDHOBKGAPCQ-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 131.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.22
LogP ≤ 5	8.34
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-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)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)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155229877) is 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)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)-6-(1,3-oxazol-2-yl)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)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ncco2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)n1.

What is the InChIKey of 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is DVLHDHOBKGAPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClN7O3/c42-30-22-31-36(37-45-32(39-43-20-21-52-39)23-33(47-37)46-35-26-18-16-25(17-19-26)34(35)40(50)51)48-49(38(31)44-24-30)41(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,20-26,34-35H,16-19H2,(H,50,51)(H,45,46,47).

What are the key properties of 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 708.22 g/mol, XLogP of 8.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-(1,3-oxazol-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155229877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).