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

C28H28FN7O2 — CID 58876775

IUPAC3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C28H28FN7O2/c1-2-25-26(32-21-8-6-19(7-9-21)20-4-3-5-23(37)16-20)11-10-22(33-25)17-31-35-28-30-18-24(29)27(34-28)36-12-14-38-15-13-36/h3-11,16-18,32,37H,2,12-15H2,1H3,(H,30,34,35)/b31-17+
InChIKeyZECCPEHGHQVGSR-KBVAKVRCSA-N
MW513.58 g/mol
LogP4.97
Rot. Bonds8

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

3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58876775) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
PubChem CID58876775
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C28H28FN7O2/c1-2-25-26(32-21-8-6-19(7-9-21)20-4-3-5-23(37)16-20)11-10-22(33-25)17-31-35-28-30-18-24(29)27(34-28)36-12-14-38-15-13-36/h3-11,16-18,32,37H,2,12-15H2,1H3,(H,30,34,35)/b31-17+
InChIKeyZECCPEHGHQVGSR-KBVAKVRCSA-N
XLogP4.97
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.97
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-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 58876775) is 3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is CCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1ccc(-c2cccc(O)c2)cc1.
What is the InChIKey of 3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is ZECCPEHGHQVGSR-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-2-25-26(32-21-8-6-19(7-9-21)20-4-3-5-23(37)16-20)11-10-22(33-25)17-31-35-28-30-18-24(29)27(34-28)36-12-14-38-15-13-36/h3-11,16-18,32,37H,2,12-15H2,1H3,(H,30,34,35)/b31-17+.
What are the key properties of 3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 513.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58876775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).