3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol

C32H32F4N6O2 — CID 58877081

IUPAC3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol
SMILESCC(C)Cc1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C32H32F4N6O2/c1-20(2)12-23-14-26(39-27-15-24(13-25(17-27)32(34,35)36)21-4-3-5-28(43)16-21)7-6-22(23)18-38-41-31-37-19-29(33)30(40-31)42-8-10-44-11-9-42/h3-7,13-20,39,43H,8-12H2,1-2H3,(H,37,40,41)/b38-18+
InChIKeyUYJIEMAGRKAUPP-CDLBOOTPSA-N
MW608.64 g/mol
LogP7.23
Rot. Bonds9

About 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol

3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 58877081) has the molecular formula C32H32F4N6O2 and a molecular weight of 608.64 g/mol. Its IUPAC name is 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol
PubChem CID58877081
Molecular FormulaC32H32F4N6O2
Molecular Weight608.64 g/mol
Exact Mass608.25
IUPAC Name3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol
SMILESCC(C)Cc1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C32H32F4N6O2/c1-20(2)12-23-14-26(39-27-15-24(13-25(17-27)32(34,35)36)21-4-3-5-28(43)16-21)7-6-22(23)18-38-41-31-37-19-29(33)30(40-31)42-8-10-44-11-9-42/h3-7,13-20,39,43H,8-12H2,1-2H3,(H,37,40,41)/b38-18+
InChIKeyUYJIEMAGRKAUPP-CDLBOOTPSA-N
XLogP7.23
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol (CID 58877081) is 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol is CC(C)Cc1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol?
The InChIKey is UYJIEMAGRKAUPP-CDLBOOTPSA-N. The full InChI is InChI=1S/C32H32F4N6O2/c1-20(2)12-23-14-26(39-27-15-24(13-25(17-27)32(34,35)36)21-4-3-5-28(43)16-21)7-6-22(23)18-38-41-31-37-19-29(33)30(40-31)42-8-10-44-11-9-42/h3-7,13-20,39,43H,8-12H2,1-2H3,(H,37,40,41)/b38-18+.
What are the key properties of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol?
3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 608.64 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 58877081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).