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

C31H33FN6O2 — CID 58877110

IUPAC3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
SMILESCC(C)Cc1cc(Nc2cccc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H33FN6O2/c1-21(2)15-25-17-27(35-26-7-3-5-22(16-26)23-6-4-8-28(39)18-23)10-9-24(25)19-34-37-31-33-20-29(32)30(36-31)38-11-13-40-14-12-38/h3-10,16-21,35,39H,11-15H2,1-2H3,(H,33,36,37)/b34-19+
InChIKeyYGRMHJONAAZRQN-ALQBTCKLSA-N
MW540.64 g/mol
LogP6.21
Rot. Bonds9

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

3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol (PubChem CID 58877110) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
PubChem CID58877110
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
SMILESCC(C)Cc1cc(Nc2cccc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H33FN6O2/c1-21(2)15-25-17-27(35-26-7-3-5-22(16-26)23-6-4-8-28(39)18-23)10-9-24(25)19-34-37-31-33-20-29(32)30(36-31)38-11-13-40-14-12-38/h3-10,16-21,35,39H,11-15H2,1-2H3,(H,33,36,37)/b34-19+
InChIKeyYGRMHJONAAZRQN-ALQBTCKLSA-N
XLogP6.21
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.21
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]phenyl]phenol?
The IUPAC name of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol (CID 58877110) is 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]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]phenyl]phenol?
The canonical SMILES for 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol is CC(C)Cc1cc(Nc2cccc(-c3cccc(O)c3)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]phenyl]phenol?
The InChIKey is YGRMHJONAAZRQN-ALQBTCKLSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-21(2)15-25-17-27(35-26-7-3-5-22(16-26)23-6-4-8-28(39)18-23)10-9-24(25)19-34-37-31-33-20-29(32)30(36-31)38-11-13-40-14-12-38/h3-10,16-21,35,39H,11-15H2,1-2H3,(H,33,36,37)/b34-19+.
What are the key properties of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?
3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol has a molecular weight of 540.64 g/mol, XLogP of 6.21, 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]phenyl]phenol is sourced from PubChem (CID 58877110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).