1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea

C26H26FN7O2 — CID 66728991

About 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea

1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 66728991) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
• PubChem CID: 66728991
• Molecular Formula: C26H26FN7O2
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.21
• IUPAC Name: 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
• SMILES: CN1CCN(c2cccc(NC(=O)Nc3cc(Oc4ccnc(-c5cn[nH]c5)c4)ccc3F)c2)CC1
• InChI: InChI=1S/C26H26FN7O2/c1-33-9-11-34(12-10-33)20-4-2-3-19(13-20)31-26(35)32-25-15-21(5-6-23(25)27)36-22-7-8-28-24(14-22)18-16-29-30-17-18/h2-8,13-17H,9-12H2,1H3,(H,29,30)(H2,31,32,35)
• InChIKey: TXSKOUYUGYJIAD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The IUPAC name of 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (CID 66728991) is 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The canonical SMILES for 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2cccc(NC(=O)Nc3cc(Oc4ccnc(-c5cn[nH]c5)c4)ccc3F)c2)CC1.

What is the InChIKey of 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The InChIKey is TXSKOUYUGYJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-33-9-11-34(12-10-33)20-4-2-3-19(13-20)31-26(35)32-25-15-21(5-6-23(25)27)36-22-7-8-28-24(14-22)18-16-29-30-17-18/h2-8,13-17H,9-12H2,1H3,(H,29,30)(H2,31,32,35).

What are the key properties of 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 487.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 66728991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).