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

C46H37FN6O2S — CID 146458911

IUPAC3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nccnc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C46H37FN6O2S/c47-38-41(36-26-30-12-10-11-19-35(30)56-36)51-42(52-43(38)50-39-29-22-20-28(21-23-29)37(39)45(54)55)34-27-53(44-40(34)48-24-25-49-44)46(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-19,24-29,37,39H,20-23H2,(H,54,55)(H,50,51,52)
InChIKeySLONQPUTMAAXPD-UHFFFAOYSA-N
MW756.91 g/mol
LogP10.05
Rot. Bonds9

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

3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146458911) has the molecular formula C46H37FN6O2S and a molecular weight of 756.91 g/mol. Its IUPAC name is 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146458911
Molecular FormulaC46H37FN6O2S
Molecular Weight756.91 g/mol
Exact Mass756.27
IUPAC Name3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nccnc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C46H37FN6O2S/c47-38-41(36-26-30-12-10-11-19-35(30)56-36)51-42(52-43(38)50-39-29-22-20-28(21-23-29)37(39)45(54)55)34-27-53(44-40(34)48-24-25-49-44)46(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-19,24-29,37,39H,20-23H2,(H,54,55)(H,50,51,52)
InChIKeySLONQPUTMAAXPD-UHFFFAOYSA-N
XLogP10.05
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 510.05
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-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146458911) is 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nccnc23)nc(-c2cc3ccccc3s2)c1F.
What is the InChIKey of 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SLONQPUTMAAXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37FN6O2S/c47-38-41(36-26-30-12-10-11-19-35(30)56-36)51-42(52-43(38)50-39-29-22-20-28(21-23-29)37(39)45(54)55)34-27-53(44-40(34)48-24-25-49-44)46(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-19,24-29,37,39H,20-23H2,(H,54,55)(H,50,51,52).
What are the key properties of 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 756.91 g/mol, XLogP of 10.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-tritylpyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146458911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).