methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate

C42H47FN6O6S — CID 168991068

IUPACmethyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate
SMILESCCc1ncc(-c2cc(F)c3c(Nc4cc(OC5CCN(C6CCC6)CC5)cc(C(=O)OC)c4)c(S(=O)(=O)NCc4ccc(OC)cc4)cnc3c2)c(CC)n1
InChIInChI=1S/C42H47FN6O6S/c1-5-36-34(24-45-39(6-2)48-36)27-20-35(43)40-37(21-27)44-25-38(56(51,52)46-23-26-10-12-31(53-3)13-11-26)41(40)47-29-18-28(42(50)54-4)19-33(22-29)55-32-14-16-49(17-15-32)30-8-7-9-30/h10-13,18-22,24-25,30,32,46H,5-9,14-17,23H2,1-4H3,(H,44,47)
InChIKeyLEUWVHBKCGUOGE-UHFFFAOYSA-N
MW782.94 g/mol
LogP7.37
Rot. Bonds14

About methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate

methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate (PubChem CID 168991068) has the molecular formula C42H47FN6O6S and a molecular weight of 782.94 g/mol. Its IUPAC name is methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate
PubChem CID168991068
Molecular FormulaC42H47FN6O6S
Molecular Weight782.94 g/mol
Exact Mass782.33
IUPAC Namemethyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate
SMILESCCc1ncc(-c2cc(F)c3c(Nc4cc(OC5CCN(C6CCC6)CC5)cc(C(=O)OC)c4)c(S(=O)(=O)NCc4ccc(OC)cc4)cnc3c2)c(CC)n1
InChIInChI=1S/C42H47FN6O6S/c1-5-36-34(24-45-39(6-2)48-36)27-20-35(43)40-37(21-27)44-25-38(56(51,52)46-23-26-10-12-31(53-3)13-11-26)41(40)47-29-18-28(42(50)54-4)19-33(22-29)55-32-14-16-49(17-15-32)30-8-7-9-30/h10-13,18-22,24-25,30,32,46H,5-9,14-17,23H2,1-4H3,(H,44,47)
InChIKeyLEUWVHBKCGUOGE-UHFFFAOYSA-N
XLogP7.37
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(1-cyclobutylpiperidin-4-yl)oxybenzoate
CID 168991056
methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate
CID 168991094
3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid
CID 168991141
3-[[7-(2,3-dihydrofuro[3,2-c]pyridin-7-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoic acid
CID 168991147
3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid
CID 168991145
methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)-methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate
CID 175459517
3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid
CID 71610830
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 53205155
6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid
CID 168991027
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
1-(5-ethyl-2-methoxyphenyl)sulfonyl-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
CID 90617029
ethyl 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-fluoroanilino)benzoate
CID 71611252

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate (CID 168991068) is methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate is CCc1ncc(-c2cc(F)c3c(Nc4cc(OC5CCN(C6CCC6)CC5)cc(C(=O)OC)c4)c(S(=O)(=O)NCc4ccc(OC)cc4)cnc3c2)c(CC)n1.
What is the InChIKey of methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate?
The InChIKey is LEUWVHBKCGUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN6O6S/c1-5-36-34(24-45-39(6-2)48-36)27-20-35(43)40-37(21-27)44-25-38(56(51,52)46-23-26-10-12-31(53-3)13-11-26)41(40)47-29-18-28(42(50)54-4)19-33(22-29)55-32-14-16-49(17-15-32)30-8-7-9-30/h10-13,18-22,24-25,30,32,46H,5-9,14-17,23H2,1-4H3,(H,44,47).
What are the key properties of methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate?
methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate has a molecular weight of 782.94 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-cyclobutylpiperidin-4-yl)oxy-5-[[7-(2,4-diethylpyrimidin-5-yl)-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 168991068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).