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

C31H32ClFN6O2 — CID 58877152

IUPAC3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol
SMILESCC(C)Cc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H32ClFN6O2/c1-20(2)13-23-17-29(36-25-7-3-5-21(14-25)22-6-4-8-26(40)15-22)27(32)16-24(23)18-35-38-31-34-19-28(33)30(37-31)39-9-11-41-12-10-39/h3-8,14-20,36,40H,9-13H2,1-2H3,(H,34,37,38)/b35-18+
InChIKeyAGTLWDJDQVMISB-MWBNBJEGSA-N
MW575.09 g/mol
LogP6.87
Rot. Bonds9

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

3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol (PubChem CID 58877152) has the molecular formula C31H32ClFN6O2 and a molecular weight of 575.09 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol
PubChem CID58877152
Molecular FormulaC31H32ClFN6O2
Molecular Weight575.09 g/mol
Exact Mass574.23
IUPAC Name3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol
SMILESCC(C)Cc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C31H32ClFN6O2/c1-20(2)13-23-17-29(36-25-7-3-5-21(14-25)22-6-4-8-26(40)15-22)27(32)16-24(23)18-35-38-31-34-19-28(33)30(37-31)39-9-11-41-12-10-39/h3-8,14-20,36,40H,9-13H2,1-2H3,(H,34,37,38)/b35-18+
InChIKeyAGTLWDJDQVMISB-MWBNBJEGSA-N
XLogP6.87
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 56.87
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-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol?
The IUPAC name of 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol (CID 58877152) is 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol.
What is the SMILES notation for 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol?
The canonical SMILES for 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol is CC(C)Cc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol?
The InChIKey is AGTLWDJDQVMISB-MWBNBJEGSA-N. The full InChI is InChI=1S/C31H32ClFN6O2/c1-20(2)13-23-17-29(36-25-7-3-5-21(14-25)22-6-4-8-26(40)15-22)27(32)16-24(23)18-35-38-31-34-19-28(33)30(37-31)39-9-11-41-12-10-39/h3-8,14-20,36,40H,9-13H2,1-2H3,(H,34,37,38)/b35-18+.
What are the key properties of 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol?
3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol has a molecular weight of 575.09 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-(2-methylpropyl)anilino]phenyl]phenol is sourced from PubChem (CID 58877152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).