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

C32H34FN5O3S — CID 43821645

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

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide (PubChem CID 43821645) has the molecular formula C32H34FN5O3S and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
• PubChem CID: 43821645
• Molecular Formula: C32H34FN5O3S
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
• SMILES: COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C(C(=O)Nc2ccc(N(C)C)cc2)c2cccc(F)c2)cc1
• InChI: InChI=1S/C32H34FN5O3S/c1-21-17-22(2)35-32(34-21)42-20-29(39)38(19-23-9-15-28(41-5)16-10-23)30(24-7-6-8-25(33)18-24)31(40)36-26-11-13-27(14-12-26)37(3)4/h6-18,30H,19-20H2,1-5H3,(H,36,40)
• InChIKey: AYFOZLFZLBPMBS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide (CID 43821645) is N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide is COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C(C(=O)Nc2ccc(N(C)C)cc2)c2cccc(F)c2)cc1.

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

The InChIKey is AYFOZLFZLBPMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3S/c1-21-17-22(2)35-32(34-21)42-20-29(39)38(19-23-9-15-28(41-5)16-10-23)30(24-7-6-8-25(33)18-24)31(40)36-26-11-13-27(14-12-26)37(3)4/h6-18,30H,19-20H2,1-5H3,(H,36,40).

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

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide has a molecular weight of 587.72 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 43821645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).