3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol

C31H32ClFN6O2 — CID 90875453

IUPAC3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
SMILESCC(C)Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H32ClFN6O2/c1-20(2)12-23-14-26(36-27-15-24(13-25(32)17-27)21-4-3-5-28(40)16-21)7-6-22(23)18-35-38-31-34-19-29(33)30(37-31)39-8-10-41-11-9-39/h3-7,13-17,19-20,36,40H,8-12,18H2,1-2H3/b38-35+
InChIKeyCBXAIIZBRLZKFP-OBEQGSJMSA-N
MW575.09 g/mol
LogP7.70
Rot. Bonds9

About 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol

3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol (PubChem CID 90875453) has the molecular formula C31H32ClFN6O2 and a molecular weight of 575.09 g/mol. Its IUPAC name is 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
PubChem CID90875453
Molecular FormulaC31H32ClFN6O2
Molecular Weight575.09 g/mol
Exact Mass574.23
IUPAC Name3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
SMILESCC(C)Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H32ClFN6O2/c1-20(2)12-23-14-26(36-27-15-24(13-25(32)17-27)21-4-3-5-28(40)16-21)7-6-22(23)18-35-38-31-34-19-29(33)30(37-31)39-8-10-41-11-9-39/h3-7,13-17,19-20,36,40H,8-12,18H2,1-2H3/b38-35+
InChIKeyCBXAIIZBRLZKFP-OBEQGSJMSA-N
XLogP7.70
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N-[5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methanimidamide
CID 44177359
3-chloro-5-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]methyl]phenol
CID 57945926
3-[[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol
CID 57945992
3-[[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol
CID 57946021
3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58876687
3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58876692
3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
CID 58876714
2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 58876756
3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 58876774
3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol
CID 58876783
3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58876791
3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol
CID 58876800

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol (CID 90875453) is 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol.
What is the SMILES notation for 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol is CC(C)Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?
The InChIKey is CBXAIIZBRLZKFP-OBEQGSJMSA-N. The full InChI is InChI=1S/C31H32ClFN6O2/c1-20(2)12-23-14-26(36-27-15-24(13-25(32)17-27)21-4-3-5-28(40)16-21)7-6-22(23)18-35-38-31-34-19-29(33)30(37-31)39-8-10-41-11-9-39/h3-7,13-17,19-20,36,40H,8-12,18H2,1-2H3/b38-35+.
What are the key properties of 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?
3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol has a molecular weight of 575.09 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol is sourced from PubChem (CID 90875453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).