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

C42H34ClFN6O2S — CID 146458918

IUPAC3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(Cl)cnc23)nc(-c2cccs2)c1F
InChIInChI=1S/C42H34ClFN6O2S/c43-32-23-45-36-30(24-50(40(36)46-32)42(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29)38-48-37(31-17-10-22-53-31)34(44)39(49-38)47-35-26-20-18-25(19-21-26)33(35)41(51)52/h1-17,22-26,33,35H,18-21H2,(H,51,52)(H,47,48,49)
InChIKeyNKTXUXWNMUMJNZ-UHFFFAOYSA-N
MW741.29 g/mol
LogP9.55
Rot. Bonds9

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

3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146458918) has the molecular formula C42H34ClFN6O2S and a molecular weight of 741.29 g/mol. Its IUPAC name is 3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146458918
Molecular FormulaC42H34ClFN6O2S
Molecular Weight741.29 g/mol
Exact Mass740.21
IUPAC Name3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(Cl)cnc23)nc(-c2cccs2)c1F
InChIInChI=1S/C42H34ClFN6O2S/c43-32-23-45-36-30(24-50(40(36)46-32)42(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29)38-48-37(31-17-10-22-53-31)34(44)39(49-38)47-35-26-20-18-25(19-21-26)33(35)41(51)52/h1-17,22-26,33,35H,18-21H2,(H,51,52)(H,47,48,49)
InChIKeyNKTXUXWNMUMJNZ-UHFFFAOYSA-N
XLogP9.55
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 59.55
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-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146458918) is 3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(Cl)cnc23)nc(-c2cccs2)c1F.
What is the InChIKey of 3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NKTXUXWNMUMJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34ClFN6O2S/c43-32-23-45-36-30(24-50(40(36)46-32)42(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29)38-48-37(31-17-10-22-53-31)34(44)39(49-38)47-35-26-20-18-25(19-21-26)33(35)41(51)52/h1-17,22-26,33,35H,18-21H2,(H,51,52)(H,47,48,49).
What are the key properties of 3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 741.29 g/mol, XLogP of 9.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146458918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).