N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide

C32H33FN4O5S — CID 43821870

About N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide (PubChem CID 43821870) has the molecular formula C32H33FN4O5S and a molecular weight of 604.70 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
• PubChem CID: 43821870
• Molecular Formula: C32H33FN4O5S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.22
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(C(C(=O)Nc2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C(=O)CSc2nc(C)cc(C)n2)c1
• InChI: InChI=1S/C32H33FN4O5S/c1-20-15-21(2)35-32(34-20)43-19-29(38)37(18-22-9-11-24(33)12-10-22)30(23-7-6-8-25(16-23)40-3)31(39)36-27-14-13-26(41-4)17-28(27)42-5/h6-17,30H,18-19H2,1-5H3,(H,36,39)
• InChIKey: FDYHBZDTXWJNPF-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide (CID 43821870) is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)Nc2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C(=O)CSc2nc(C)cc(C)n2)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide?

The InChIKey is FDYHBZDTXWJNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5S/c1-20-15-21(2)35-32(34-20)43-19-29(38)37(18-22-9-11-24(33)12-10-22)30(23-7-6-8-25(16-23)40-3)31(39)36-27-14-13-26(41-4)17-28(27)42-5/h6-17,30H,18-19H2,1-5H3,(H,36,39).

What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide?

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide has a molecular weight of 604.70 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 43821870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).