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

C29H28ClFN6O2 — CID 90904713

IUPAC3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol
SMILESCCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C29H28ClFN6O2/c1-2-19-13-24(34-25-14-22(12-23(30)16-25)20-4-3-5-26(38)15-20)7-6-21(19)17-33-36-29-32-18-27(31)28(35-29)37-8-10-39-11-9-37/h3-7,12-16,18,34,38H,2,8-11,17H2,1H3/b36-33+
InChIKeyBIYVNOZPKDODGS-PKUSAGTQSA-N
MW547.03 g/mol
LogP7.07
Rot. Bonds8

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

3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol (PubChem CID 90904713) has the molecular formula C29H28ClFN6O2 and a molecular weight of 547.03 g/mol. Its IUPAC name is 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol
PubChem CID90904713
Molecular FormulaC29H28ClFN6O2
Molecular Weight547.03 g/mol
Exact Mass546.19
IUPAC Name3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol
SMILESCCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C29H28ClFN6O2/c1-2-19-13-24(34-25-14-22(12-23(30)16-25)20-4-3-5-26(38)15-20)7-6-21(19)17-33-36-29-32-18-27(31)28(35-29)37-8-10-39-11-9-37/h3-7,12-16,18,34,38H,2,8-11,17H2,1H3/b36-33+
InChIKeyBIYVNOZPKDODGS-PKUSAGTQSA-N
XLogP7.07
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 57.07
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'}

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Related Compounds

2-Chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol
CID 22061090
3-[4-[[6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethenyl]-3-pyridinyl]amino]phenyl]phenol
CID 44177133
3-[4-[[6-[(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-pyridinyl]amino]phenyl]phenol
CID 44177135
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-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylpyridin-3-yl]amino]-2-(trifluoromethyl)phenyl]phenol
CID 57945947
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol (CID 90904713) is 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol.
What is the SMILES notation for 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol is CCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol?
The InChIKey is BIYVNOZPKDODGS-PKUSAGTQSA-N. The full InChI is InChI=1S/C29H28ClFN6O2/c1-2-19-13-24(34-25-14-22(12-23(30)16-25)20-4-3-5-26(38)15-20)7-6-21(19)17-33-36-29-32-18-27(31)28(35-29)37-8-10-39-11-9-37/h3-7,12-16,18,34,38H,2,8-11,17H2,1H3/b36-33+.
What are the key properties of 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol?
3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol has a molecular weight of 547.03 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]anilino]phenyl]phenol is sourced from PubChem (CID 90904713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).