(2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide

C31H34N6O2S — CID 1490601

About (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide

(2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide (PubChem CID 1490601) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide
• PubChem CID: 1490601
• Molecular Formula: C31H34N6O2S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide
• SMILES: Cc1ccc([C@@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C31H34N6O2S/c1-21-8-10-25(11-9-21)29(30(39)35-26-12-14-27(15-13-26)36(4)5)37(19-24-7-6-16-32-18-24)28(38)20-40-31-33-22(2)17-23(3)34-31/h6-18,29H,19-20H2,1-5H3,(H,35,39)/t29-/m0/s1
• InChIKey: MKKANBZGEVPKFT-LJAQVGFWSA-N
• XLogP: 5.36
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.36
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 (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide?

The IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide (CID 1490601) is (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide.

What is the SMILES notation for (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide?

The canonical SMILES for (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide is Cc1ccc([C@@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1.

What is the InChIKey of (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide?

The InChIKey is MKKANBZGEVPKFT-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-21-8-10-25(11-9-21)29(30(39)35-26-12-14-27(15-13-26)36(4)5)37(19-24-7-6-16-32-18-24)28(38)20-40-31-33-22(2)17-23(3)34-31/h6-18,29H,19-20H2,1-5H3,(H,35,39)/t29-/m0/s1.

What are the key properties of (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide?

(2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide has a molecular weight of 554.72 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 1490601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).