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

C33H33F2N5O3S — CID 43822047

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43822047) has the molecular formula C33H33F2N5O3S and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43822047
• Molecular Formula: C33H33F2N5O3S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.23
• IUPAC Name: 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2F)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2cccc(F)c2)n1
• InChI: InChI=1S/C33H33F2N5O3S/c1-22-18-23(2)37-33(36-22)44-21-30(41)40(20-25-6-3-4-9-29(25)35)31(24-7-5-8-26(34)19-24)32(42)38-27-10-12-28(13-11-27)39-14-16-43-17-15-39/h3-13,18-19,31H,14-17,20-21H2,1-2H3,(H,38,42)
• InChIKey: TWOGNRNLFUZTRE-UHFFFAOYSA-N
• XLogP: 5.71
• 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	617.72
LogP ≤ 5	5.71
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-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide (CID 43822047) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)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-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2F)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2cccc(F)c2)n1.

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

The InChIKey is TWOGNRNLFUZTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O3S/c1-22-18-23(2)37-33(36-22)44-21-30(41)40(20-25-6-3-4-9-29(25)35)31(24-7-5-8-26(34)19-24)32(42)38-27-10-12-28(13-11-27)39-14-16-43-17-15-39/h3-13,18-19,31H,14-17,20-21H2,1-2H3,(H,38,42).

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

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 617.72 g/mol, XLogP of 5.71, 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-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43822047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).