2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide

C29H35N5O4S — CID 43822055

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 43822055) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
• PubChem CID: 43822055
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
• SMILES: COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C29H35N5O4S/c1-20-17-21(2)31-29(30-20)39-19-27(35)34(18-23-5-11-26(37-4)12-6-23)22(3)28(36)32-24-7-9-25(10-8-24)33-13-15-38-16-14-33/h5-12,17,22H,13-16,18-19H2,1-4H3,(H,32,36)
• InChIKey: DFERWXRTONOAPX-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.09
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]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide (CID 43822055) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide.

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

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

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

The InChIKey is DFERWXRTONOAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-20-17-21(2)31-29(30-20)39-19-27(35)34(18-23-5-11-26(37-4)12-6-23)22(3)28(36)32-24-7-9-25(10-8-24)33-13-15-38-16-14-33/h5-12,17,22H,13-16,18-19H2,1-4H3,(H,32,36).

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 549.70 g/mol, XLogP of 4.09, 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]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 43822055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).