[(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate

C34H37ClFN5O5S — CID 176973422

IUPAC[(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1c(NS(=O)(=O)c2cc(Cl)cc3c2OC[C@@H]3OC(C)=O)ccc(F)c1-c1cc(C)c2nc(NC3CCN(CC)CC3)ncc2c1
InChIInChI=1S/C34H37ClFN5O5S/c1-5-25-28(40-47(43,44)30-16-23(35)15-26-29(46-20(4)42)18-45-33(26)30)8-7-27(36)31(25)21-13-19(3)32-22(14-21)17-37-34(39-32)38-24-9-11-41(6-2)12-10-24/h7-8,13-17,24,29,40H,5-6,9-12,18H2,1-4H3,(H,37,38,39)/t29-/m0/s1
InChIKeyACCDJGOXULCHPZ-LJAQVGFWSA-N
MW682.22 g/mol
LogP6.65
Rot. Bonds9

About [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 176973422) has the molecular formula C34H37ClFN5O5S and a molecular weight of 682.22 g/mol. Its IUPAC name is [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID176973422
Molecular FormulaC34H37ClFN5O5S
Molecular Weight682.22 g/mol
Exact Mass681.22
IUPAC Name[(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1c(NS(=O)(=O)c2cc(Cl)cc3c2OC[C@@H]3OC(C)=O)ccc(F)c1-c1cc(C)c2nc(NC3CCN(CC)CC3)ncc2c1
InChIInChI=1S/C34H37ClFN5O5S/c1-5-25-28(40-47(43,44)30-16-23(35)15-26-29(46-20(4)42)18-45-33(26)30)8-7-27(36)31(25)21-13-19(3)32-22(14-21)17-37-34(39-32)38-24-9-11-41(6-2)12-10-24/h7-8,13-17,24,29,40H,5-6,9-12,18H2,1-4H3,(H,37,38,39)/t29-/m0/s1
InChIKeyACCDJGOXULCHPZ-LJAQVGFWSA-N
XLogP6.65
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.22
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate with MolForge

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Related Compounds

(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
CID 176973143
trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 176863744
5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 169156234
(1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
CID 176973334
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351502
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351781
3-[[6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-3,5-difluoro-4-pyridinyl]quinazolin-2-yl]amino]-N-methylcyclopentane-1-carboxamide
CID 175957720
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 137352592
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379220
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686798

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 176973422) is [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate is CCc1c(NS(=O)(=O)c2cc(Cl)cc3c2OC[C@@H]3OC(C)=O)ccc(F)c1-c1cc(C)c2nc(NC3CCN(CC)CC3)ncc2c1.
What is the InChIKey of [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is ACCDJGOXULCHPZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H37ClFN5O5S/c1-5-25-28(40-47(43,44)30-16-23(35)15-26-29(46-20(4)42)18-45-33(26)30)8-7-27(36)31(25)21-13-19(3)32-22(14-21)17-37-34(39-32)38-24-9-11-41(6-2)12-10-24/h7-8,13-17,24,29,40H,5-6,9-12,18H2,1-4H3,(H,37,38,39)/t29-/m0/s1.
What are the key properties of [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 682.22 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 176973422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).