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

C27H28FN7O2 — CID 66728734

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2cccc(NC(=O)Nc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)c(F)c3)c2)CC1
InChIInChI=1S/C27H28FN7O2/c1-33-10-12-35(13-11-33)22-5-3-4-20(14-22)31-27(36)32-21-6-7-26(24(28)15-21)37-23-8-9-29-25(16-23)19-17-30-34(2)18-19/h3-9,14-18H,10-13H2,1-2H3,(H2,31,32,36)
InChIKeyZVQBYRWHISDXAW-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.81
Rot. Bonds6

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

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 66728734) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID66728734
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2cccc(NC(=O)Nc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)c(F)c3)c2)CC1
InChIInChI=1S/C27H28FN7O2/c1-33-10-12-35(13-11-33)22-5-3-4-20(14-22)31-27(36)32-21-6-7-26(24(28)15-21)37-23-8-9-29-25(16-23)19-17-30-34(2)18-19/h3-9,14-18H,10-13H2,1-2H3,(H2,31,32,36)
InChIKeyZVQBYRWHISDXAW-UHFFFAOYSA-N
XLogP4.81
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-Ethoxy-6-(trifluoromethyl)pyridin-4-yl)-3-((5-methyl-6-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)pyridazin-3-yl)methyl)urea
CID 137377911
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)urea
CID 45486658
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486672
1-(4-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486713
1-(3,5-difluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486727
N-[4-[[2-(1,3-dimethylpyrazol-4-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138575
3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138606
N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138911
1-(2-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 11517754
1-[3-Cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
CID 20791410
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 22179477
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-methylurea
CID 22179674

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (CID 66728734) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2cccc(NC(=O)Nc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)c(F)c3)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is ZVQBYRWHISDXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-33-10-12-35(13-11-33)22-5-3-4-20(14-22)31-27(36)32-21-6-7-26(24(28)15-21)37-23-8-9-29-25(16-23)19-17-30-34(2)18-19/h3-9,14-18H,10-13H2,1-2H3,(H2,31,32,36).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 501.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 66728734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).