3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

C26H23ClFN7O2 — CID 58876927

IUPAC3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
SMILESOc1cccc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
InChIInChI=1S/C26H23ClFN7O2/c27-19-10-18(17-2-1-3-23(36)12-17)11-22(13-19)32-21-5-4-20(29-14-21)15-31-34-26-30-16-24(28)25(33-26)35-6-8-37-9-7-35/h1-5,10-16,32,36H,6-9H2,(H,30,33,34)/b31-15+
InChIKeyUEVXBQCXKKGQMU-IBBHUPRXSA-N
MW519.97 g/mol
LogP5.06
Rot. Bonds7

About 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58876927) has the molecular formula C26H23ClFN7O2 and a molecular weight of 519.97 g/mol. Its IUPAC name is 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
PubChem CID58876927
Molecular FormulaC26H23ClFN7O2
Molecular Weight519.97 g/mol
Exact Mass519.16
IUPAC Name3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
SMILESOc1cccc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
InChIInChI=1S/C26H23ClFN7O2/c27-19-10-18(17-2-1-3-23(36)12-17)11-22(13-19)32-21-5-4-20(29-14-21)15-31-34-26-30-16-24(28)25(33-26)35-6-8-37-9-7-35/h1-5,10-16,32,36H,6-9H2,(H,30,33,34)/b31-15+
InChIKeyUEVXBQCXKKGQMU-IBBHUPRXSA-N
XLogP5.06
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.97
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 58876927) is 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is Oc1cccc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.
What is the InChIKey of 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is UEVXBQCXKKGQMU-IBBHUPRXSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/c27-19-10-18(17-2-1-3-23(36)12-17)11-22(13-19)32-21-5-4-20(29-14-21)15-31-34-26-30-16-24(28)25(33-26)35-6-8-37-9-7-35/h1-5,10-16,32,36H,6-9H2,(H,30,33,34)/b31-15+.
What are the key properties of 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 519.97 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58876927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).