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

C31H30F4N6O2 — CID 91355417

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

3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 91355417) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

• Compound Name: 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol
• PubChem CID: 91355417
• Molecular Formula: C31H30F4N6O2
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.24
• IUPAC Name: 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol
• SMILES: CCCc1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C31H30F4N6O2/c1-2-4-20-14-25(38-26-15-23(13-24(17-26)31(33,34)35)21-5-3-6-27(42)16-21)8-7-22(20)18-37-40-30-36-19-28(32)29(39-30)41-9-11-43-12-10-41/h3,5-8,13-17,19,38,42H,2,4,9-12,18H2,1H3/b40-37+
• InChIKey: NXLVXMPKRREQEJ-UKRDSVFVSA-N
• XLogP: 7.82
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol?

The IUPAC name of 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol (CID 91355417) is 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol.

What is the SMILES notation for 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol?

The canonical SMILES for 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol is CCCc1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.

What is the InChIKey of 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol?

The InChIKey is NXLVXMPKRREQEJ-UKRDSVFVSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-2-4-20-14-25(38-26-15-23(13-24(17-26)31(33,34)35)21-5-3-6-27(42)16-21)8-7-22(20)18-37-40-30-36-19-28(32)29(39-30)41-9-11-43-12-10-41/h3,5-8,13-17,19,38,42H,2,4,9-12,18H2,1H3/b40-37+.

What are the key properties of 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol?

3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 594.61 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propylanilino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 91355417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).