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

C30H30ClFN6O2 — CID 90769018

IUPAC3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol
SMILESCCCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1C/N=N/c1ncc(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/h3-4,6-9,14-17,19,35,39H,2,5,10-13,18H2,1H3/b37-34+
InChIKeyOGUWPZUYEXZJOY-NFSLGCCLSA-N
MW561.06 g/mol
LogP7.46
Rot. Bonds9

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

3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol (PubChem CID 90769018) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol
PubChem CID90769018
Molecular FormulaC30H30ClFN6O2
Molecular Weight561.06 g/mol
Exact Mass560.21
IUPAC Name3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol
SMILESCCCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1C/N=N/c1ncc(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/h3-4,6-9,14-17,19,35,39H,2,5,10-13,18H2,1H3/b37-34+
InChIKeyOGUWPZUYEXZJOY-NFSLGCCLSA-N
XLogP7.46
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 57.46
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

N2-(2-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-N4-[4-[3-(N-morpholinyl)propyl]oxyphenyl]-2,4-pyrimidinediamine
CID 22060776
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
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-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol?
The IUPAC name of 3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol (CID 90769018) is 3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol.
What is the SMILES notation for 3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol?
The canonical SMILES for 3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol is CCCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol?
The InChIKey is OGUWPZUYEXZJOY-NFSLGCCLSA-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/h3-4,6-9,14-17,19,35,39H,2,5,10-13,18H2,1H3/b37-34+.
What are the key properties of 3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol?
3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol has a molecular weight of 561.06 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-5-propylanilino]phenyl]phenol is sourced from PubChem (CID 90769018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).