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

C28H26ClFN6O2 — CID 58876974

IUPAC2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
SMILESCc1cc(Nc2cc(Cl)cc(-c3ccccc3O)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H26ClFN6O2/c1-18-12-22(33-23-14-20(13-21(29)15-23)24-4-2-3-5-26(24)37)7-6-19(18)16-32-35-28-31-17-25(30)27(34-28)36-8-10-38-11-9-36/h2-7,12-17,33,37H,8-11H2,1H3,(H,31,34,35)/b32-16+
InChIKeyXPSAADLQXCHLCL-KPGMTVGESA-N
MW533.01 g/mol
LogP5.98
Rot. Bonds7

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

2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol (PubChem CID 58876974) has the molecular formula C28H26ClFN6O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol.

Molecular Properties

Compound Name2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
PubChem CID58876974
Molecular FormulaC28H26ClFN6O2
Molecular Weight533.01 g/mol
Exact Mass532.18
IUPAC Name2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
SMILESCc1cc(Nc2cc(Cl)cc(-c3ccccc3O)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H26ClFN6O2/c1-18-12-22(33-23-14-20(13-21(29)15-23)24-4-2-3-5-26(24)37)7-6-19(18)16-32-35-28-31-17-25(30)27(34-28)36-8-10-38-11-9-36/h2-7,12-17,33,37H,8-11H2,1H3,(H,31,34,35)/b32-16+
InChIKeyXPSAADLQXCHLCL-KPGMTVGESA-N
XLogP5.98
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.98
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 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]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

Related Compounds

CID 135628637
CID 135628637
CID 57945910
CID 57945910
CID 57945926
CID 57945926
CID 57945992
CID 57945992
CID 57946021
CID 57946021
CID 58876687
CID 58876687
CID 58876692
CID 58876692
CID 58876714
CID 58876714
CID 58876756
CID 58876756
CID 58876774
CID 58876774
CID 58876783
CID 58876783
CID 58876791
CID 58876791

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The IUPAC name of 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol (CID 58876974) is 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol.
What is the SMILES notation for 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The canonical SMILES for 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol is Cc1cc(Nc2cc(Cl)cc(-c3ccccc3O)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The InChIKey is XPSAADLQXCHLCL-KPGMTVGESA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c1-18-12-22(33-23-14-20(13-21(29)15-23)24-4-2-3-5-26(24)37)7-6-19(18)16-32-35-28-31-17-25(30)27(34-28)36-8-10-38-11-9-36/h2-7,12-17,33,37H,8-11H2,1H3,(H,31,34,35)/b32-16+.
What are the key properties of 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol has a molecular weight of 533.01 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol is sourced from PubChem (CID 58876974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).