2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide

C32H32FN5O4S — CID 43821707

About 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide (PubChem CID 43821707) has the molecular formula C32H32FN5O4S and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide
• PubChem CID: 43821707
• Molecular Formula: C32H32FN5O4S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.22
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C32H32FN5O4S/c1-20-15-21(2)35-32(34-20)43-18-29(39)38(17-22-5-8-24(33)9-6-22)30(23-7-14-27-28(16-23)42-19-41-27)31(40)36-25-10-12-26(13-11-25)37(3)4/h5-16,30H,17-19H2,1-4H3,(H,36,40)
• InChIKey: ZDADPBFESLCQPP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide (CID 43821707) is 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc3c(c2)OCO3)n1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide?

The InChIKey is ZDADPBFESLCQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4S/c1-20-15-21(2)35-32(34-20)43-18-29(39)38(17-22-5-8-24(33)9-6-22)30(23-7-14-27-28(16-23)42-19-41-27)31(40)36-25-10-12-26(13-11-25)37(3)4/h5-16,30H,17-19H2,1-4H3,(H,36,40).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide?

2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide has a molecular weight of 601.70 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide is sourced from PubChem (CID 43821707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).