1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea

C25H25FN8O3 — CID 90676559

IUPAC1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3cccc(O)c3)cc2F)ccn1
InChIInChI=1S/C25H25FN8O3/c1-33(2)10-11-34-16-29-31-24(34)22-14-20(8-9-27-22)37-23-7-6-18(13-21(23)26)30-25(36)32-28-15-17-4-3-5-19(35)12-17/h3-9,12-16,35H,10-11H2,1-2H3,(H2,30,32,36)/b28-15+
InChIKeyBWHSUPMWUDTTPN-RWPZCVJISA-N
MW504.53 g/mol
LogP3.69
Rot. Bonds9

About 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea

1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea (PubChem CID 90676559) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea
PubChem CID90676559
Molecular FormulaC25H25FN8O3
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Name1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3cccc(O)c3)cc2F)ccn1
InChIInChI=1S/C25H25FN8O3/c1-33(2)10-11-34-16-29-31-24(34)22-14-20(8-9-27-22)37-23-7-6-18(13-21(23)26)30-25(36)32-28-15-17-4-3-5-19(35)12-17/h3-9,12-16,35H,10-11H2,1-2H3,(H2,30,32,36)/b28-15+
InChIKeyBWHSUPMWUDTTPN-RWPZCVJISA-N
XLogP3.69
TPSA129.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea (CID 90676559) is 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea is CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3cccc(O)c3)cc2F)ccn1.
What is the InChIKey of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea?
The InChIKey is BWHSUPMWUDTTPN-RWPZCVJISA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-33(2)10-11-34-16-29-31-24(34)22-14-20(8-9-27-22)37-23-7-6-18(13-21(23)26)30-25(36)32-28-15-17-4-3-5-19(35)12-17/h3-9,12-16,35H,10-11H2,1-2H3,(H2,30,32,36)/b28-15+.
What are the key properties of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea?
1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea has a molecular weight of 504.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 90676559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).