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

C33H31FN6O6S — CID 71611252

IUPACethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
SMILESCCOC(=O)c1cc(Nc2cccc(F)c2)cc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C33H31FN6O6S/c1-4-46-32(41)20-12-24(37-23-7-5-6-21(34)15-23)16-25(13-20)38-30-26-11-8-19(27-17-36-33(45-3)39-31(27)44-2)14-28(26)35-18-29(30)47(42,43)40-22-9-10-22/h5-8,11-18,22,37,40H,4,9-10H2,1-3H3,(H,35,38)
InChIKeyOMCWQJDCLOPNDC-UHFFFAOYSA-N
MW658.71 g/mol
LogP5.95
Rot. Bonds12

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

ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate (PubChem CID 71611252) has the molecular formula C33H31FN6O6S and a molecular weight of 658.71 g/mol. Its IUPAC name is ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
PubChem CID71611252
Molecular FormulaC33H31FN6O6S
Molecular Weight658.71 g/mol
Exact Mass658.20
IUPAC Nameethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
SMILESCCOC(=O)c1cc(Nc2cccc(F)c2)cc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C33H31FN6O6S/c1-4-46-32(41)20-12-24(37-23-7-5-6-21(34)15-23)16-25(13-20)38-30-26-11-8-19(27-17-36-33(45-3)39-31(27)44-2)14-28(26)35-18-29(30)47(42,43)40-22-9-10-22/h5-8,11-18,22,37,40H,4,9-10H2,1-3H3,(H,35,38)
InChIKeyOMCWQJDCLOPNDC-UHFFFAOYSA-N
XLogP5.95
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
CID 71612183
N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(ethylsulfamoyl)anilino]quinoline-3-sulfonamide
CID 71610734
N-cyclopropyl-7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(propan-2-ylsulfamoyl)anilino]quinoline-3-sulfonamide
CID 71610736
ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate
CID 67517922
7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide
CID 71611362
methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate
CID 168991064
4-[3-(difluoromethoxy)anilino]-7-(2,4-dimethoxypyrimidin-5-yl)quinoline-3-sulfonamide
CID 123844133
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid
CID 71610563
3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid
CID 71610830
3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid
CID 168991141
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid
CID 71611640
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid
CID 71611641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate?
The IUPAC name of ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate (CID 71611252) is ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate.
What is the SMILES notation for ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate?
The canonical SMILES for ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate is CCOC(=O)c1cc(Nc2cccc(F)c2)cc(Nc2c(S(=O)(=O)NC3CC3)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1.
What is the InChIKey of ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate?
The InChIKey is OMCWQJDCLOPNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O6S/c1-4-46-32(41)20-12-24(37-23-7-5-6-21(34)15-23)16-25(13-20)38-30-26-11-8-19(27-17-36-33(45-3)39-31(27)44-2)14-28(26)35-18-29(30)47(42,43)40-22-9-10-22/h5-8,11-18,22,37,40H,4,9-10H2,1-3H3,(H,35,38).
What are the key properties of ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate?
ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate has a molecular weight of 658.71 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate is sourced from PubChem (CID 71611252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).