2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C36H34FN5O6S — CID 121338267

IUPAC2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@H](CCO)c5ccc(C)cc5)c(=O)c4n3)cc12
InChIInChI=1S/C36H34FN5O6S/c1-20-6-8-22(9-7-20)29(16-17-43)42-21(2)39-28-15-14-27(40-33(28)36(42)45)25-18-26-31(19-30(25)41(4)49(5,46)47)48-34(32(26)35(44)38-3)23-10-12-24(37)13-11-23/h6-15,18-19,29,43H,16-17H2,1-5H3,(H,38,44)/t29-/m1/s1
InChIKeyAHXWHCGFDCWCIO-GDLZYMKVSA-N
MW683.76 g/mol
LogP5.35
Rot. Bonds9

About 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 121338267) has the molecular formula C36H34FN5O6S and a molecular weight of 683.76 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID121338267
Molecular FormulaC36H34FN5O6S
Molecular Weight683.76 g/mol
Exact Mass683.22
IUPAC Name2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@H](CCO)c5ccc(C)cc5)c(=O)c4n3)cc12
InChIInChI=1S/C36H34FN5O6S/c1-20-6-8-22(9-7-20)29(16-17-43)42-21(2)39-28-15-14-27(40-33(28)36(42)45)25-18-26-31(19-30(25)41(4)49(5,46)47)48-34(32(26)35(44)38-3)23-10-12-24(37)13-11-23/h6-15,18-19,29,43H,16-17H2,1-5H3,(H,38,44)/t29-/m1/s1
InChIKeyAHXWHCGFDCWCIO-GDLZYMKVSA-N
XLogP5.35
TPSA147.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123470150
2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121399883
2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055563
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121332843
5-(15-fluoro-9-methyl-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318881
5-[15-fluoro-9-(2-hydroxyethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318947
6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 144763913
5-[15-fluoro-9-(methylsulfonylmethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86303086
2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123711954
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
CID 118346176
5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318813
5-[9-[[ethyl(methyl)amino]methyl]-15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 144679801

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 121338267) is 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@H](CCO)c5ccc(C)cc5)c(=O)c4n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is AHXWHCGFDCWCIO-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H34FN5O6S/c1-20-6-8-22(9-7-20)29(16-17-43)42-21(2)39-28-15-14-27(40-33(28)36(42)45)25-18-26-31(19-30(25)41(4)49(5,46)47)48-34(32(26)35(44)38-3)23-10-12-24(37)13-11-23/h6-15,18-19,29,43H,16-17H2,1-5H3,(H,38,44)/t29-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 683.76 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-[(1R)-3-hydroxy-1-(4-methylphenyl)propyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121338267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).