2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide

C33H36N6O4S — CID 43822105

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43822105) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43822105
• Molecular Formula: C33H36N6O4S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.25
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: COc1ccc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C33H36N6O4S/c1-23-19-24(2)36-33(35-23)44-22-30(40)39(21-25-5-4-14-34-20-25)31(26-6-12-29(42-3)13-7-26)32(41)37-27-8-10-28(11-9-27)38-15-17-43-18-16-38/h4-14,19-20,31H,15-18,21-22H2,1-3H3,(H,37,41)
• InChIKey: PMRHHHUMWWFCAY-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide (CID 43822105) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1.

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

The InChIKey is PMRHHHUMWWFCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-23-19-24(2)36-33(35-23)44-22-30(40)39(21-25-5-4-14-34-20-25)31(26-6-12-29(42-3)13-7-26)32(41)37-27-8-10-28(11-9-27)38-15-17-43-18-16-38/h4-14,19-20,31H,15-18,21-22H2,1-3H3,(H,37,41).

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 612.76 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43822105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).