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

C35H31F2N5O6S — CID 87055563

About 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

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 (PubChem CID 87055563) has the molecular formula C35H31F2N5O6S and a molecular weight of 687.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87055563
• Molecular Formula: C35H31F2N5O6S
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.20
• IUPAC Name: 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
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@H](COC)c5ccc(F)cc5)c(=O)c4n3)cc12
• InChI: InChI=1S/C35H31F2N5O6S/c1-19-39-27-15-14-26(40-32(27)35(44)42(19)29(18-47-4)20-6-10-22(36)11-7-20)24-16-25-30(17-28(24)41(3)49(5,45)46)48-33(31(25)34(43)38-2)21-8-12-23(37)13-9-21/h6-17,29H,18H2,1-5H3,(H,38,43)/t29-/m1/s1
• InChIKey: HOXBFIPKPBODHA-GDLZYMKVSA-N
• XLogP: 5.45
• TPSA: 136.63 Ų
• H-Bond Donors: 1
• 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	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is HOXBFIPKPBODHA-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H31F2N5O6S/c1-19-39-27-15-14-26(40-32(27)35(44)42(19)29(18-47-4)20-6-10-22(36)11-7-20)24-16-25-30(17-28(24)41(3)49(5,45)46)48-33(31(25)34(43)38-2)21-8-12-23(37)13-9-21/h6-17,29H,18H2,1-5H3,(H,38,43)/t29-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 687.73 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87055563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).