(2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide

C31H30N6O3S — CID 1492209

About (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide

(2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 1492209) has the molecular formula C31H30N6O3S and a molecular weight of 566.69 g/mol. Its IUPAC name is (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide
• PubChem CID: 1492209
• Molecular Formula: C31H30N6O3S
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.21
• IUPAC Name: (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)[C@@H](c2c[nH]c3ccccc23)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C31H30N6O3S/c1-20-15-21(2)35-31(34-20)41-19-28(38)37(18-22-7-6-14-32-16-22)29(26-17-33-27-9-5-4-8-25(26)27)30(39)36-23-10-12-24(40-3)13-11-23/h4-17,29,33H,18-19H2,1-3H3,(H,36,39)/t29-/m1/s1
• InChIKey: VHWGTUOOLLLTFJ-GDLZYMKVSA-N
• XLogP: 5.48
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide (CID 1492209) is (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)[C@@H](c2c[nH]c3ccccc23)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1.

What is the InChIKey of (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide?

The InChIKey is VHWGTUOOLLLTFJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H30N6O3S/c1-20-15-21(2)35-31(34-20)41-19-28(38)37(18-22-7-6-14-32-16-22)29(26-17-33-27-9-5-4-8-25(26)27)30(39)36-23-10-12-24(40-3)13-11-23/h4-17,29,33H,18-19H2,1-3H3,(H,36,39)/t29-/m1/s1.

What are the key properties of (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide?

(2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 566.69 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1492209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).