3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol

C30H30ClFN6O2 — CID 58876800

IUPAC3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol
SMILESCCCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H30ClFN6O2/c1-2-5-20-17-28(35-24-8-3-6-21(14-24)22-7-4-9-25(39)15-22)26(31)16-23(20)18-34-37-30-33-19-27(32)29(36-30)38-10-12-40-13-11-38/h3-4,6-9,14-19,35,39H,2,5,10-13H2,1H3,(H,33,36,37)/b34-18+
InChIKeyOXZLDJSRKBCWQT-FABQOPTDSA-N
MW561.06 g/mol
LogP6.62
Rot. Bonds9

About 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol

3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol (PubChem CID 58876800) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol
PubChem CID58876800
Molecular FormulaC30H30ClFN6O2
Molecular Weight561.06 g/mol
Exact Mass560.21
IUPAC Name3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol
SMILESCCCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H30ClFN6O2/c1-2-5-20-17-28(35-24-8-3-6-21(14-24)22-7-4-9-25(39)15-22)26(31)16-23(20)18-34-37-30-33-19-27(32)29(36-30)38-10-12-40-13-11-38/h3-4,6-9,14-19,35,39H,2,5,10-13H2,1H3,(H,33,36,37)/b34-18+
InChIKeyOXZLDJSRKBCWQT-FABQOPTDSA-N
XLogP6.62
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol?
The IUPAC name of 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol (CID 58876800) is 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol.
What is the SMILES notation for 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol?
The canonical SMILES for 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol is CCCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol?
The InChIKey is OXZLDJSRKBCWQT-FABQOPTDSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-2-5-20-17-28(35-24-8-3-6-21(14-24)22-7-4-9-25(39)15-22)26(31)16-23(20)18-34-37-30-33-19-27(32)29(36-30)38-10-12-40-13-11-38/h3-4,6-9,14-19,35,39H,2,5,10-13H2,1H3,(H,33,36,37)/b34-18+.
What are the key properties of 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol?
3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol has a molecular weight of 561.06 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol is sourced from PubChem (CID 58876800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).