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

C34H36FN5O3S — CID 43822044

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43822044) 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-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43822044
• Molecular Formula: C34H36FN5O3S
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.25
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: Cc1ccc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccccc2F)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C34H36FN5O3S/c1-23-8-10-26(11-9-23)32(33(42)38-28-12-14-29(15-13-28)39-16-18-43-19-17-39)40(21-27-6-4-5-7-30(27)35)31(41)22-44-34-36-24(2)20-25(3)37-34/h4-15,20,32H,16-19,21-22H2,1-3H3,(H,38,42)
• InChIKey: ZADWORFHHDEEQU-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-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide (CID 43822044) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccccc2F)C(=O)CSc2nc(C)cc(C)n2)cc1.

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

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

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-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-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43822044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).