2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide

C32H43ClN8O6 — CID 150381569

About 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide

2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide (PubChem CID 150381569) has the molecular formula C32H43ClN8O6 and a molecular weight of 671.20 g/mol. Its IUPAC name is 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide
• PubChem CID: 150381569
• Molecular Formula: C32H43ClN8O6
• Molecular Weight: 671.20 g/mol
• Exact Mass: 670.30
• IUPAC Name: 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide
• SMILES: NCCOCCOCCOCCOCCC(=O)N1CCN(c2cccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c2)CC1
• InChI: InChI=1S/C32H43ClN8O6/c33-27-23-36-32(39-31(27)38-28-7-2-1-6-26(28)30(35)43)37-24-4-3-5-25(22-24)40-10-12-41(13-11-40)29(42)8-14-44-16-18-46-20-21-47-19-17-45-15-9-34/h1-7,22-23H,8-21,34H2,(H2,35,43)(H2,36,37,38,39)
• InChIKey: GZVWHGGDFOIXLG-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 179.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.20
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide?

The IUPAC name of 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide (CID 150381569) is 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide is NCCOCCOCCOCCOCCC(=O)N1CCN(c2cccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c2)CC1.

What is the InChIKey of 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide?

The InChIKey is GZVWHGGDFOIXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN8O6/c33-27-23-36-32(39-31(27)38-28-7-2-1-6-26(28)30(35)43)37-24-4-3-5-25(22-24)40-10-12-41(13-11-40)29(42)8-14-44-16-18-46-20-21-47-19-17-45-15-9-34/h1-7,22-23H,8-21,34H2,(H2,35,43)(H2,36,37,38,39).

What are the key properties of 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide?

2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide has a molecular weight of 671.20 g/mol, XLogP of 2.78, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 150381569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).