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

C31H31F2N5O2S — CID 4181708

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

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 4181708) has the molecular formula C31H31F2N5O2S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 4181708
• Molecular Formula: C31H31F2N5O2S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc(F)cc2)n1
• InChI: InChI=1S/C31H31F2N5O2S/c1-20-17-21(2)35-31(34-20)41-19-28(39)38(18-22-5-9-24(32)10-6-22)29(23-7-11-25(33)12-8-23)30(40)36-26-13-15-27(16-14-26)37(3)4/h5-17,29H,18-19H2,1-4H3,(H,36,40)
• InChIKey: QUTOUHJYHKUAEL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide (CID 4181708) is N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc(F)cc2)n1.

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

The InChIKey is QUTOUHJYHKUAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O2S/c1-20-17-21(2)35-31(34-20)41-19-28(39)38(18-22-5-9-24(32)10-6-22)29(23-7-11-25(33)12-8-23)30(40)36-26-13-15-27(16-14-26)37(3)4/h5-17,29H,18-19H2,1-4H3,(H,36,40).

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

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 575.69 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4181708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).