2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C34H31FN6O5S — CID 71510005

IUPAC2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-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(-c3nc(-c4cc5ccccc5[nH]4)cc(N4CCOCC4)n3)cc12
InChIInChI=1S/C34H31FN6O5S/c1-36-34(42)31-24-17-23(28(40(2)47(3,43)44)19-29(24)46-32(31)20-8-10-22(35)11-9-20)33-38-27(18-30(39-33)41-12-14-45-15-13-41)26-16-21-6-4-5-7-25(21)37-26/h4-11,16-19,37H,12-15H2,1-3H3,(H,36,42)
InChIKeyOOCXCEOTLKFURW-UHFFFAOYSA-N
MW654.72 g/mol
LogP5.44
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71510005) has the molecular formula C34H31FN6O5S and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71510005
Molecular FormulaC34H31FN6O5S
Molecular Weight654.72 g/mol
Exact Mass654.21
IUPAC Name2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-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(-c3nc(-c4cc5ccccc5[nH]4)cc(N4CCOCC4)n3)cc12
InChIInChI=1S/C34H31FN6O5S/c1-36-34(42)31-24-17-23(28(40(2)47(3,43)44)19-29(24)46-32(31)20-8-10-22(35)11-9-20)33-38-27(18-30(39-33)41-12-14-45-15-13-41)26-16-21-6-4-5-7-25(21)37-26/h4-11,16-19,37H,12-15H2,1-3H3,(H,36,42)
InChIKeyOOCXCEOTLKFURW-UHFFFAOYSA-N
XLogP5.44
TPSA133.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71510005) is 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-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(-c3nc(-c4cc5ccccc5[nH]4)cc(N4CCOCC4)n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is OOCXCEOTLKFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O5S/c1-36-34(42)31-24-17-23(28(40(2)47(3,43)44)19-29(24)46-32(31)20-8-10-22(35)11-9-20)33-38-27(18-30(39-33)41-12-14-45-15-13-41)26-16-21-6-4-5-7-25(21)37-26/h4-11,16-19,37H,12-15H2,1-3H3,(H,36,42).
What are the key properties of 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 654.72 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-(1H-indol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71510005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).