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

C32H34N6O3S — CID 43822098

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide (PubChem CID 43822098) has the molecular formula C32H34N6O3S and a molecular weight of 582.73 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
• PubChem CID: 43822098
• Molecular Formula: C32H34N6O3S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)n1
• InChI: InChI=1S/C32H34N6O3S/c1-23-19-24(2)35-32(34-23)42-22-29(39)38(21-25-7-6-14-33-20-25)30(26-8-4-3-5-9-26)31(40)36-27-10-12-28(13-11-27)37-15-17-41-18-16-37/h3-14,19-20,30H,15-18,21-22H2,1-2H3,(H,36,40)
• InChIKey: ORQOTDPPTBTINZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	4.83
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-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide (CID 43822098) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide.

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

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide is Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)n1.

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

The InChIKey is ORQOTDPPTBTINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-23-19-24(2)35-32(34-23)42-22-29(39)38(21-25-7-6-14-33-20-25)30(26-8-4-3-5-9-26)31(40)36-27-10-12-28(13-11-27)37-15-17-41-18-16-37/h3-14,19-20,30H,15-18,21-22H2,1-2H3,(H,36,40).

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide has a molecular weight of 582.73 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide is sourced from PubChem (CID 43822098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).