N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C26H29F3N8O2 — CID 22379307

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 22379307) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
• PubChem CID: 22379307
• Molecular Formula: C26H29F3N8O2
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
• SMILES: CC(=O)NCCNc1cc(NC(=O)CN2CCN(c3ncccc3C(F)(F)F)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C26H29F3N8O2/c1-18(38)30-10-11-31-21-16-22(35-24(34-21)19-6-3-2-4-7-19)33-23(39)17-36-12-14-37(15-13-36)25-20(26(27,28)29)8-5-9-32-25/h2-9,16H,10-15,17H2,1H3,(H,30,38)(H2,31,33,34,35,39)
• InChIKey: JLKRFNSKEXMEGZ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 115.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 22379307) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is CC(=O)NCCNc1cc(NC(=O)CN2CCN(c3ncccc3C(F)(F)F)CC2)nc(-c2ccccc2)n1.

What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?

The InChIKey is JLKRFNSKEXMEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-18(38)30-10-11-31-21-16-22(35-24(34-21)19-6-3-2-4-7-19)33-23(39)17-36-12-14-37(15-13-36)25-20(26(27,28)29)8-5-9-32-25/h2-9,16H,10-15,17H2,1H3,(H,30,38)(H2,31,33,34,35,39).

What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 542.57 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22379307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).