2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 43822126) has the molecular formula C36H40FN5O6S and a molecular weight of 689.81 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name	2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID	43822126
Molecular Formula	C36H40FN5O6S
Molecular Weight	689.81 g/mol
Exact Mass	689.27
IUPAC Name	2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILES	COc1cc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccc(F)cc2)C(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC
InChI	InChI=1S/C36H40FN5O6S/c1-23-18-24(2)39-36(38-23)49-22-32(43)42(21-25-6-8-27(37)9-7-25)33(26-19-30(45-3)34(47-5)31(20-26)46-4)35(44)40-28-10-12-29(13-11-28)41-14-16-48-17-15-41/h6-13,18-20,33H,14-17,21-22H2,1-5H3,(H,40,44)
InChIKey	KNHLABRBQHNVGH-UHFFFAOYSA-N
XLogP	5.60
TPSA	115.35 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 43822126) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(C(C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccc(F)cc2)C(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC.

What is the InChIKey of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is KNHLABRBQHNVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O6S/c1-23-18-24(2)39-36(38-23)49-22-32(43)42(21-25-6-8-27(37)9-7-25)33(26-19-30(45-3)34(47-5)31(20-26)46-4)35(44)40-28-10-12-29(13-11-28)41-14-16-48-17-15-41/h6-13,18-20,33H,14-17,21-22H2,1-5H3,(H,40,44).

What are the key properties of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 689.81 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 43822126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).