1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea

C32H36FN7O3 — CID 58396865

About 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea (PubChem CID 58396865) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea
• PubChem CID: 58396865
• Molecular Formula: C32H36FN7O3
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.29
• IUPAC Name: 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)cc2)n1
• InChI: InChI=1S/C32H36FN7O3/c1-3-30-34-15-13-28(38-30)26-6-4-14-35-31(26)43-25-10-7-23(8-11-25)36-32(41)37-24-9-12-29(27(33)22-24)42-21-5-16-40-19-17-39(2)18-20-40/h4,6-15,22H,3,5,16-21H2,1-2H3,(H2,36,37,41)
• InChIKey: CXKZEGUZSKWNFJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea?

The IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea (CID 58396865) is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea.

What is the SMILES notation for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea?

The canonical SMILES for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)cc2)n1.

What is the InChIKey of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea?

The InChIKey is CXKZEGUZSKWNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-3-30-34-15-13-28(38-30)26-6-4-14-35-31(26)43-25-10-7-23(8-11-25)36-32(41)37-24-9-12-29(27(33)22-24)42-21-5-16-40-19-17-39(2)18-20-40/h4,6-15,22H,3,5,16-21H2,1-2H3,(H2,36,37,41).

What are the key properties of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea?

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea has a molecular weight of 585.68 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea is sourced from PubChem (CID 58396865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).