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

C28H27FN6O2 — CID 91374655

IUPAC3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol
SMILESCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H27FN6O2/c1-19-15-24(32-23-8-5-20(6-9-23)21-3-2-4-25(36)16-21)10-7-22(19)17-31-34-28-30-18-26(29)27(33-28)35-11-13-37-14-12-35/h2-10,15-16,18,32,36H,11-14,17H2,1H3/b34-31+
InChIKeyIXFMCVXRRFCQIF-WUVHBKSUSA-N
MW498.56 g/mol
LogP6.16
Rot. Bonds7

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

3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol (PubChem CID 91374655) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol
PubChem CID91374655
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol
SMILESCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H27FN6O2/c1-19-15-24(32-23-8-5-20(6-9-23)21-3-2-4-25(36)16-21)10-7-22(19)17-31-34-28-30-18-26(29)27(33-28)35-11-13-37-14-12-35/h2-10,15-16,18,32,36H,11-14,17H2,1H3/b34-31+
InChIKeyIXFMCVXRRFCQIF-WUVHBKSUSA-N
XLogP6.16
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.16
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

3-[4-[4-[[[5-fluoro-4-(3-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]diazenyl]methyl]-3-methylanilino]phenyl]phenol
CID 90991816
3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol
CID 91124593
3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol
CID 91355417
3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol
CID 91099128
3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-phenylaniline
CID 91250267
3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 91580341
6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-(4-pyridin-3-ylphenyl)pyridin-3-amine
CID 91441124
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propylbenzohydrazide
CID 58877030
3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol
CID 91155026
3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58877270
3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol
CID 70951265
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
CID 58876710

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol?
The IUPAC name of 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol (CID 91374655) is 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol.
What is the SMILES notation for 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol?
The canonical SMILES for 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol is Cc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol?
The InChIKey is IXFMCVXRRFCQIF-WUVHBKSUSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-19-15-24(32-23-8-5-20(6-9-23)21-3-2-4-25(36)16-21)10-7-22(19)17-31-34-28-30-18-26(29)27(33-28)35-11-13-37-14-12-35/h2-10,15-16,18,32,36H,11-14,17H2,1H3/b34-31+.
What are the key properties of 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol?
3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol has a molecular weight of 498.56 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol is sourced from PubChem (CID 91374655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).