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

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

1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]urea (PubChem CID 90676563) has the molecular formula C26H27FN8O4 and a molecular weight of 534.55 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-hydroxy-4-methoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name	1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]urea
PubChem CID	90676563
Molecular Formula	C26H27FN8O4
Molecular Weight	534.55 g/mol
Exact Mass	534.21
IUPAC Name	1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]urea
SMILES	COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc(-c4nncn4CCN(C)C)c3)c(F)c2)cc1O
InChI	InChI=1S/C26H27FN8O4/c1-34(2)10-11-35-16-30-32-25(35)21-14-19(8-9-28-21)39-23-7-5-18(13-20(23)27)31-26(37)33-29-15-17-4-6-24(38-3)22(36)12-17/h4-9,12-16,36H,10-11H2,1-3H3,(H2,31,33,37)/b29-15+
InChIKey	MBONUHPLLUNNOP-WKULSOCRSA-N
XLogP	3.70
TPSA	139.02 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

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-hydroxy-4-methoxyphenyl)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-hydroxy-4-methoxyphenyl)methylideneamino]urea (CID 90676563) is 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxy-4-methoxyphenyl)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-hydroxy-4-methoxyphenyl)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-hydroxy-4-methoxyphenyl)methylideneamino]urea is COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc(-c4nncn4CCN(C)C)c3)c(F)c2)cc1O.

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-hydroxy-4-methoxyphenyl)methylideneamino]urea?

The InChIKey is MBONUHPLLUNNOP-WKULSOCRSA-N. The full InChI is InChI=1S/C26H27FN8O4/c1-34(2)10-11-35-16-30-32-25(35)21-14-19(8-9-28-21)39-23-7-5-18(13-20(23)27)31-26(37)33-29-15-17-4-6-24(38-3)22(36)12-17/h4-9,12-16,36H,10-11H2,1-3H3,(H2,31,33,37)/b29-15+.

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-hydroxy-4-methoxyphenyl)methylideneamino]urea?

1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]urea has a molecular weight of 534.55 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-hydroxy-4-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 90676563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).