2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide

C34H36FN5O3S — CID 43822027

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43822027) has the molecular formula C34H36FN5O3S and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43822027
• Molecular Formula: C34H36FN5O3S
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.25
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2C)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2cccc(F)c2)n1
• InChI: InChI=1S/C34H36FN5O3S/c1-23-7-4-5-8-27(23)21-40(31(41)22-44-34-36-24(2)19-25(3)37-34)32(26-9-6-10-28(35)20-26)33(42)38-29-11-13-30(14-12-29)39-15-17-43-18-16-39/h4-14,19-20,32H,15-18,21-22H2,1-3H3,(H,38,42)
• InChIKey: QTHAMDNFRGOLGL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.88
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 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide (CID 43822027) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2C)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2cccc(F)c2)n1.

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

The InChIKey is QTHAMDNFRGOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O3S/c1-23-7-4-5-8-27(23)21-40(31(41)22-44-34-36-24(2)19-25(3)37-34)32(26-9-6-10-28(35)20-26)33(42)38-29-11-13-30(14-12-29)39-15-17-43-18-16-39/h4-14,19-20,32H,15-18,21-22H2,1-3H3,(H,38,42).

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 613.76 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43822027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).