2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C29H22F2N6O4S — CID 123360355

IUPAC2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(F)c(-c4nc5ncncc5[nH]4)c3)cc12
InChIInChI=1S/C29H22F2N6O4S/c1-32-29(38)25-20-11-18(16-6-9-21(31)19(10-16)27-35-22-13-33-14-34-28(22)36-27)23(37(2)42(3,39)40)12-24(20)41-26(25)15-4-7-17(30)8-5-15/h4-14H,1-3H3,(H,32,38)(H,33,34,35,36)
InChIKeyIXFKSHTUBJIGNR-UHFFFAOYSA-N
MW588.60 g/mol
LogP5.13
Rot. Bonds6

About 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123360355) has the molecular formula C29H22F2N6O4S and a molecular weight of 588.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID123360355
Molecular FormulaC29H22F2N6O4S
Molecular Weight588.60 g/mol
Exact Mass588.14
IUPAC Name2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(F)c(-c4nc5ncncc5[nH]4)c3)cc12
InChIInChI=1S/C29H22F2N6O4S/c1-32-29(38)25-20-11-18(16-6-9-21(31)19(10-16)27-35-22-13-33-14-34-28(22)36-27)23(37(2)42(3,39)40)12-24(20)41-26(25)15-4-7-17(30)8-5-15/h4-14H,1-3H3,(H,32,38)(H,33,34,35,36)
InChIKeyIXFKSHTUBJIGNR-UHFFFAOYSA-N
XLogP5.13
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 71509680
5-[5-(1-benzofuran-2-yl)-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71510925
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123622721
2-(4-fluorophenyl)-5-[3-(5-fluoro-2-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435992
5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465225
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89435018
5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53464896
2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465078
5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123920045
2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide
CID 67395305

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123360355) is 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-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(-c3ccc(F)c(-c4nc5ncncc5[nH]4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is IXFKSHTUBJIGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O4S/c1-32-29(38)25-20-11-18(16-6-9-21(31)19(10-16)27-35-22-13-33-14-34-28(22)36-27)23(37(2)42(3,39)40)12-24(20)41-26(25)15-4-7-17(30)8-5-15/h4-14H,1-3H3,(H,32,38)(H,33,34,35,36).
What are the key properties of 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 588.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-fluoro-3-(7H-purin-8-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123360355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).