2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H27F2N5O5S — CID 86764196

IUPAC2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-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(Cc5ccc(F)cn5)c(=O)c4c3)cc12
InChIInChI=1S/C33H27F2N5O5S/c1-18-38-27-12-7-20(13-25(27)33(42)40(18)17-23-11-10-22(35)16-37-23)24-14-26-29(15-28(24)39(3)46(4,43)44)45-31(30(26)32(41)36-2)19-5-8-21(34)9-6-19/h5-16H,17H2,1-4H3,(H,36,41)
InChIKeyRDUBBDFCMXNFDY-UHFFFAOYSA-N
MW643.67 g/mol
LogP5.26
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 86764196) has the molecular formula C33H27F2N5O5S and a molecular weight of 643.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID86764196
Molecular FormulaC33H27F2N5O5S
Molecular Weight643.67 g/mol
Exact Mass643.17
IUPAC Name2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-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(Cc5ccc(F)cn5)c(=O)c4c3)cc12
InChIInChI=1S/C33H27F2N5O5S/c1-18-38-27-12-7-20(13-25(27)33(42)40(18)17-23-11-10-22(35)16-37-23)24-14-26-29(15-28(24)39(3)46(4,43)44)45-31(30(26)32(41)36-2)19-5-8-21(34)9-6-19/h5-16H,17H2,1-4H3,(H,36,41)
InChIKeyRDUBBDFCMXNFDY-UHFFFAOYSA-N
XLogP5.26
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 86764196) is 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-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(Cc5ccc(F)cn5)c(=O)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is RDUBBDFCMXNFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O5S/c1-18-38-27-12-7-20(13-25(27)33(42)40(18)17-23-11-10-22(35)16-37-23)24-14-26-29(15-28(24)39(3)46(4,43)44)45-31(30(26)32(41)36-2)19-5-8-21(34)9-6-19/h5-16H,17H2,1-4H3,(H,36,41).
What are the key properties of 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 643.67 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86764196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).