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

C26H26FN7O2 — CID 66728740

IUPAC1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2cccc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)c(F)c3)c2)CC1
InChIInChI=1S/C26H26FN7O2/c1-33-9-11-34(12-10-33)21-4-2-3-19(13-21)31-26(35)32-20-5-6-25(23(27)14-20)36-22-7-8-28-24(15-22)18-16-29-30-17-18/h2-8,13-17H,9-12H2,1H3,(H,29,30)(H2,31,32,35)
InChIKeyPMAJRBPLXTWITE-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.80
Rot. Bonds6

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

1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 66728740) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID66728740
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2cccc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)c(F)c3)c2)CC1
InChIInChI=1S/C26H26FN7O2/c1-33-9-11-34(12-10-33)21-4-2-3-19(13-21)31-26(35)32-20-5-6-25(23(27)14-20)36-22-7-8-28-24(15-22)18-16-29-30-17-18/h2-8,13-17H,9-12H2,1H3,(H,29,30)(H2,31,32,35)
InChIKeyPMAJRBPLXTWITE-UHFFFAOYSA-N
XLogP4.80
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (CID 66728740) is 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2cccc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)c(F)c3)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is PMAJRBPLXTWITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-33-9-11-34(12-10-33)21-4-2-3-19(13-21)31-26(35)32-20-5-6-25(23(27)14-20)36-22-7-8-28-24(15-22)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-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?
1-[3-fluoro-4-[[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-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 66728740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).