N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide

C28H35N7O2 — CID 174477799

About N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide

N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide (PubChem CID 174477799) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
• PubChem CID: 174477799
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
• SMILES: CC(=O)NCCNc1ccccc1-c1nccc(NC(=O)CN2CCN(CCc3ccccc3)CC2)n1
• InChI: InChI=1S/C28H35N7O2/c1-22(36)29-14-15-30-25-10-6-5-9-24(25)28-31-13-11-26(33-28)32-27(37)21-35-19-17-34(18-20-35)16-12-23-7-3-2-4-8-23/h2-11,13,30H,12,14-21H2,1H3,(H,29,36)(H,31,32,33,37)
• InChIKey: MYFTVSBUZAEWOY-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	2.49
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-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide?

The IUPAC name of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide (CID 174477799) is N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide is CC(=O)NCCNc1ccccc1-c1nccc(NC(=O)CN2CCN(CCc3ccccc3)CC2)n1.

What is the InChIKey of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide?

The InChIKey is MYFTVSBUZAEWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-22(36)29-14-15-30-25-10-6-5-9-24(25)28-31-13-11-26(33-28)32-27(37)21-35-19-17-34(18-20-35)16-12-23-7-3-2-4-8-23/h2-11,13,30H,12,14-21H2,1H3,(H,29,36)(H,31,32,33,37).

What are the key properties of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide?

N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide has a molecular weight of 501.64 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 174477799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).