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

C27H32FN7O2 — CID 22378930

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

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 22378930) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
• PubChem CID: 22378930
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
• SMILES: CC(=O)NCCNc1cc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C27H32FN7O2/c1-20(36)29-10-11-30-24-17-25(33-27(32-24)22-7-3-2-4-8-22)31-26(37)19-35-14-12-34(13-15-35)18-21-6-5-9-23(28)16-21/h2-9,16-17H,10-15,18-19H2,1H3,(H,29,36)(H2,30,31,32,33,37)
• InChIKey: GXCYREYIPJIWEN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)methyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 22378930) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide is CC(=O)NCCNc1cc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)nc(-c2ccccc2)n1.

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

The InChIKey is GXCYREYIPJIWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-20(36)29-10-11-30-24-17-25(33-27(32-24)22-7-3-2-4-8-22)31-26(37)19-35-14-12-34(13-15-35)18-21-6-5-9-23(28)16-21/h2-9,16-17H,10-15,18-19H2,1H3,(H,29,36)(H2,30,31,32,33,37).

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

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 505.60 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22378930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).