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

C27H26FN7O2 — CID 58876723

IUPAC3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
SMILESCc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C27H26FN7O2/c1-18-13-22(15-31-34-27-30-16-24(28)26(33-27)35-9-11-37-12-10-35)29-17-25(18)32-21-7-5-19(6-8-21)20-3-2-4-23(36)14-20/h2-8,13-17,32,36H,9-12H2,1H3,(H,30,33,34)/b31-15+
InChIKeyZDRQONQSEMZCSV-IBBHUPRXSA-N
MW499.55 g/mol
LogP4.72
Rot. Bonds7

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

3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58876723) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
PubChem CID58876723
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
SMILESCc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C27H26FN7O2/c1-18-13-22(15-31-34-27-30-16-24(28)26(33-27)35-9-11-37-12-10-35)29-17-25(18)32-21-7-5-19(6-8-21)20-3-2-4-23(36)14-20/h2-8,13-17,32,36H,9-12H2,1H3,(H,30,33,34)/b31-15+
InChIKeyZDRQONQSEMZCSV-IBBHUPRXSA-N
XLogP4.72
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.72
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-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol (CID 58876723) is 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol is Cc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)cc1.
What is the InChIKey of 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is ZDRQONQSEMZCSV-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-18-13-22(15-31-34-27-30-16-24(28)26(33-27)35-9-11-37-12-10-35)29-17-25(18)32-21-7-5-19(6-8-21)20-3-2-4-23(36)14-20/h2-8,13-17,32,36H,9-12H2,1H3,(H,30,33,34)/b31-15+.
What are the key properties of 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol?
3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 499.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58876723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).