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

C32H34FN5O2S — CID 2721823

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

(2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 2721823) has the molecular formula C32H34FN5O2S and a molecular weight of 571.72 g/mol. Its IUPAC name is (2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 2721823
• Molecular Formula: C32H34FN5O2S
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.24
• IUPAC Name: (2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: Cc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C32H34FN5O2S/c1-21-6-8-24(9-7-21)19-38(29(39)20-41-32-34-22(2)18-23(3)35-32)30(25-10-12-26(33)13-11-25)31(40)36-27-14-16-28(17-15-27)37(4)5/h6-18,30H,19-20H2,1-5H3,(H,36,40)/t30-/m1/s1
• InChIKey: PBHMEHSSMOAWTB-SSEXGKCCSA-N
• XLogP: 6.11
• 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	571.72
LogP ≤ 5	6.11
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 (2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide (CID 2721823) is (2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for (2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide is Cc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)c2ccc(F)cc2)cc1.

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

The InChIKey is PBHMEHSSMOAWTB-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H34FN5O2S/c1-21-6-8-24(9-7-21)19-38(29(39)20-41-32-34-22(2)18-23(3)35-32)30(25-10-12-26(33)13-11-25)31(40)36-27-14-16-28(17-15-27)37(4)5/h6-18,30H,19-20H2,1-5H3,(H,36,40)/t30-/m1/s1.

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

(2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 571.72 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2721823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).