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

C31H30F4N6O2 — CID 58877031

IUPAC3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol
SMILESCC(C)c1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H30F4N6O2/c1-19(2)27-16-24(38-25-13-22(12-23(15-25)31(33,34)35)20-4-3-5-26(42)14-20)7-6-21(27)17-37-40-30-36-18-28(32)29(39-30)41-8-10-43-11-9-41/h3-7,12-19,38,42H,8-11H2,1-2H3,(H,36,39,40)/b37-17+
InChIKeyVBFXUOOASUQHGH-YSYOEVFLSA-N
MW594.61 g/mol
LogP7.16
Rot. Bonds8

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

3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 58877031) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol
PubChem CID58877031
Molecular FormulaC31H30F4N6O2
Molecular Weight594.61 g/mol
Exact Mass594.24
IUPAC Name3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol
SMILESCC(C)c1cc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H30F4N6O2/c1-19(2)27-16-24(38-25-13-22(12-23(15-25)31(33,34)35)20-4-3-5-26(42)14-20)7-6-21(27)17-37-40-30-36-18-28(32)29(39-30)41-8-10-43-11-9-41/h3-7,12-19,38,42H,8-11H2,1-2H3,(H,36,39,40)/b37-17+
InChIKeyVBFXUOOASUQHGH-YSYOEVFLSA-N
XLogP7.16
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 57.16
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-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol (CID 58877031) is 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-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-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol is CC(C)c1cc(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-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol?
The InChIKey is VBFXUOOASUQHGH-YSYOEVFLSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-19(2)27-16-24(38-25-13-22(12-23(15-25)31(33,34)35)20-4-3-5-26(42)14-20)7-6-21(27)17-37-40-30-36-18-28(32)29(39-30)41-8-10-43-11-9-41/h3-7,12-19,38,42H,8-11H2,1-2H3,(H,36,39,40)/b37-17+.
What are the key properties of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol?
3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 594.61 g/mol, XLogP of 7.16, 8 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-propan-2-ylanilino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 58877031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).