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

C26H23ClFN7O2 — CID 58876756

IUPAC2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
SMILESOc1ccccc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C26H23ClFN7O2/c27-18-11-17(22-3-1-2-4-24(22)36)12-21(13-18)32-20-6-5-19(29-14-20)15-31-34-26-30-16-23(28)25(33-26)35-7-9-37-10-8-35/h1-6,11-16,32,36H,7-10H2,(H,30,33,34)/b31-15+
InChIKeyZIZZCXZXAUPBQS-IBBHUPRXSA-N
MW519.97 g/mol
LogP5.06
Rot. Bonds7

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

2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58876756) has the molecular formula C26H23ClFN7O2 and a molecular weight of 519.97 g/mol. Its IUPAC name is 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
PubChem CID58876756
Molecular FormulaC26H23ClFN7O2
Molecular Weight519.97 g/mol
Exact Mass519.16
IUPAC Name2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
SMILESOc1ccccc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C26H23ClFN7O2/c27-18-11-17(22-3-1-2-4-24(22)36)12-21(13-18)32-20-6-5-19(29-14-20)15-31-34-26-30-16-23(28)25(33-26)35-7-9-37-10-8-35/h1-6,11-16,32,36H,7-10H2,(H,30,33,34)/b31-15+
InChIKeyZIZZCXZXAUPBQS-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 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 58876756) is 2-[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 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is Oc1ccccc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is ZIZZCXZXAUPBQS-IBBHUPRXSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/c27-18-11-17(22-3-1-2-4-24(22)36)12-21(13-18)32-20-6-5-19(29-14-20)15-31-34-26-30-16-23(28)25(33-26)35-7-9-37-10-8-35/h1-6,11-16,32,36H,7-10H2,(H,30,33,34)/b31-15+.
What are the key properties of 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
2-[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 2-[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 58876756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).