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

C42H35ClN6O2S — CID 155229838

IUPAC3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)n1
InChIInChI=1S/C42H35ClN6O2S/c43-31-23-32-38(39-45-33(34-17-10-22-52-34)24-35(47-39)46-37-27-20-18-26(19-21-27)36(37)41(50)51)48-49(40(32)44-25-31)42(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-17,22-27,36-37H,18-21H2,(H,50,51)(H,45,46,47)
InChIKeyXXYBLOSNAPYPDH-UHFFFAOYSA-N
MW723.30 g/mol
LogP9.41
Rot. Bonds9

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

3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155229838) has the molecular formula C42H35ClN6O2S and a molecular weight of 723.30 g/mol. Its IUPAC name is 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155229838
Molecular FormulaC42H35ClN6O2S
Molecular Weight723.30 g/mol
Exact Mass722.22
IUPAC Name3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)n1
InChIInChI=1S/C42H35ClN6O2S/c43-31-23-32-38(39-45-33(34-17-10-22-52-34)24-35(47-39)46-37-27-20-18-26(19-21-27)36(37)41(50)51)48-49(40(32)44-25-31)42(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-17,22-27,36-37H,18-21H2,(H,50,51)(H,45,46,47)
InChIKeyXXYBLOSNAPYPDH-UHFFFAOYSA-N
XLogP9.41
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.30
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155229838) is 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)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-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XXYBLOSNAPYPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35ClN6O2S/c43-31-23-32-38(39-45-33(34-17-10-22-52-34)24-35(47-39)46-37-27-20-18-26(19-21-27)36(37)41(50)51)48-49(40(32)44-25-31)42(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-17,22-27,36-37H,18-21H2,(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-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 723.30 g/mol, XLogP of 9.41, 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)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155229838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).