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

C28H27ClFN7O2 — CID 58876774

IUPAC3-[3-chloro-5-[[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)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C28H27ClFN7O2/c1-2-25-26(34-22-13-19(12-20(29)15-22)18-4-3-5-23(38)14-18)7-6-21(33-25)16-32-36-28-31-17-24(30)27(35-28)37-8-10-39-11-9-37/h3-7,12-17,34,38H,2,8-11H2,1H3,(H,31,35,36)/b32-16+
InChIKeyVNTGADVCKBMGNV-KPGMTVGESA-N
MW548.02 g/mol
LogP5.63
Rot. Bonds8

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

3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58876774) has the molecular formula C28H27ClFN7O2 and a molecular weight of 548.02 g/mol. Its IUPAC name is 3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
PubChem CID58876774
Molecular FormulaC28H27ClFN7O2
Molecular Weight548.02 g/mol
Exact Mass547.19
IUPAC Name3-[3-chloro-5-[[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)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C28H27ClFN7O2/c1-2-25-26(34-22-13-19(12-20(29)15-22)18-4-3-5-23(38)14-18)7-6-21(33-25)16-32-36-28-31-17-24(30)27(35-28)37-8-10-39-11-9-37/h3-7,12-17,34,38H,2,8-11H2,1H3,(H,31,35,36)/b32-16+
InChIKeyVNTGADVCKBMGNV-KPGMTVGESA-N
XLogP5.63
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 55.63
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-[[2-ethyl-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-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 58876774) is 3-[3-chloro-5-[[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-[3-chloro-5-[[2-ethyl-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-[[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)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1.
What is the InChIKey of 3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is VNTGADVCKBMGNV-KPGMTVGESA-N. The full InChI is InChI=1S/C28H27ClFN7O2/c1-2-25-26(34-22-13-19(12-20(29)15-22)18-4-3-5-23(38)14-18)7-6-21(33-25)16-32-36-28-31-17-24(30)27(35-28)37-8-10-39-11-9-37/h3-7,12-17,34,38H,2,8-11H2,1H3,(H,31,35,36)/b32-16+.
What are the key properties of 3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 548.02 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58876774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).