ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate

C30H27FN6O6S — CID 71612183

IUPACethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
SMILESCCOC(=O)c1cc(Nc2cccc(F)c2)cc(Nc2c(S(N)(=O)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C30H27FN6O6S/c1-4-43-29(38)18-10-21(35-20-7-5-6-19(31)13-20)14-22(11-18)36-27-23-9-8-17(12-25(23)33-16-26(27)44(32,39)40)24-15-34-30(42-3)37-28(24)41-2/h5-16,35H,4H2,1-3H3,(H,33,36)(H2,32,39,40)
InChIKeyXPJUXDZDNDZWFK-UHFFFAOYSA-N
MW618.65 g/mol
LogP5.16
Rot. Bonds10

About ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate

ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate (PubChem CID 71612183) has the molecular formula C30H27FN6O6S and a molecular weight of 618.65 g/mol. Its IUPAC name is ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
PubChem CID71612183
Molecular FormulaC30H27FN6O6S
Molecular Weight618.65 g/mol
Exact Mass618.17
IUPAC Nameethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
SMILESCCOC(=O)c1cc(Nc2cccc(F)c2)cc(Nc2c(S(N)(=O)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C30H27FN6O6S/c1-4-43-29(38)18-10-21(35-20-7-5-6-19(31)13-20)14-22(11-18)36-27-23-9-8-17(12-25(23)33-16-26(27)44(32,39)40)24-15-34-30(42-3)37-28(24)41-2/h5-16,35H,4H2,1-3H3,(H,33,36)(H2,32,39,40)
InChIKeyXPJUXDZDNDZWFK-UHFFFAOYSA-N
XLogP5.16
TPSA167.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate?
The IUPAC name of ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate (CID 71612183) is ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate.
What is the SMILES notation for ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate?
The canonical SMILES for ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate is CCOC(=O)c1cc(Nc2cccc(F)c2)cc(Nc2c(S(N)(=O)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1.
What is the InChIKey of ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate?
The InChIKey is XPJUXDZDNDZWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O6S/c1-4-43-29(38)18-10-21(35-20-7-5-6-19(31)13-20)14-22(11-18)36-27-23-9-8-17(12-25(23)33-16-26(27)44(32,39)40)24-15-34-30(42-3)37-28(24)41-2/h5-16,35H,4H2,1-3H3,(H,33,36)(H2,32,39,40).
What are the key properties of ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate?
ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate has a molecular weight of 618.65 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate is sourced from PubChem (CID 71612183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).