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

C35H31F2N5O6S — CID 123470150

About 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

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 (PubChem CID 123470150) has the molecular formula C35H31F2N5O6S and a molecular weight of 687.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123470150
• Molecular Formula: C35H31F2N5O6S
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.20
• IUPAC Name: 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
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(C(CCO)c5ccc(F)cc5)c(=O)c4n3)cc12
• InChI: InChI=1S/C35H31F2N5O6S/c1-19-39-27-14-13-26(40-32(27)35(45)42(19)28(15-16-43)20-5-9-22(36)10-6-20)24-17-25-30(18-29(24)41(3)49(4,46)47)48-33(31(25)34(44)38-2)21-7-11-23(37)12-8-21/h5-14,17-18,28,43H,15-16H2,1-4H3,(H,38,44)
• InChIKey: CZUVUFBVPYMXTN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 147.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(C(CCO)c5ccc(F)cc5)c(=O)c4n3)cc12.

What is the InChIKey of 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?

The InChIKey is CZUVUFBVPYMXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N5O6S/c1-19-39-27-14-13-26(40-32(27)35(45)42(19)28(15-16-43)20-5-9-22(36)10-6-20)24-17-25-30(18-29(24)41(3)49(4,46)47)48-33(31(25)34(44)38-2)21-7-11-23(37)12-8-21/h5-14,17-18,28,43H,15-16H2,1-4H3,(H,38,44).

What are the key properties of 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?

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 has a molecular weight of 687.73 g/mol, XLogP of 5.19, 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-[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 is sourced from PubChem (CID 123470150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).