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

C30H32N6O2S — CID 3392362

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

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide (PubChem CID 3392362) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide
• PubChem CID: 3392362
• Molecular Formula: C30H32N6O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccccc2)n1
• InChI: InChI=1S/C30H32N6O2S/c1-21-17-22(2)33-30(32-21)39-20-27(37)36(19-23-9-8-16-31-18-23)28(24-10-6-5-7-11-24)29(38)34-25-12-14-26(15-13-25)35(3)4/h5-18,28H,19-20H2,1-4H3,(H,34,38)
• InChIKey: KUYVDWJRJTVVQC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.06
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 N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide (CID 3392362) is N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide is Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccccc2)n1.

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

The InChIKey is KUYVDWJRJTVVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-21-17-22(2)33-30(32-21)39-20-27(37)36(19-23-9-8-16-31-18-23)28(24-10-6-5-7-11-24)29(38)34-25-12-14-26(15-13-25)35(3)4/h5-18,28H,19-20H2,1-4H3,(H,34,38).

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

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide has a molecular weight of 540.69 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide is sourced from PubChem (CID 3392362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).