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

C28H28FN7O3 — CID 58876824

IUPAC3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(O)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C28H28FN7O3/c1-2-25-26(33-21-12-19(14-23(38)15-21)18-4-3-5-22(37)13-18)7-6-20(32-25)16-31-35-28-30-17-24(29)27(34-28)36-8-10-39-11-9-36/h3-7,12-17,33,37-38H,2,8-11H2,1H3,(H,30,34,35)/b31-16+
InChIKeyNHKVMLNPFAHVFG-WCMJOSRZSA-N
MW529.58 g/mol
LogP4.68
Rot. Bonds8

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

3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol (PubChem CID 58876824) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol.

Molecular Properties

Compound Name3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol
PubChem CID58876824
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(O)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C28H28FN7O3/c1-2-25-26(33-21-12-19(14-23(38)15-21)18-4-3-5-22(37)13-18)7-6-20(32-25)16-31-35-28-30-17-24(29)27(34-28)36-8-10-39-11-9-36/h3-7,12-17,33,37-38H,2,8-11H2,1H3,(H,30,34,35)/b31-16+
InChIKeyNHKVMLNPFAHVFG-WCMJOSRZSA-N
XLogP4.68
TPSA128.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol?
The IUPAC name of 3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol (CID 58876824) is 3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol.
What is the SMILES notation for 3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol?
The canonical SMILES for 3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol is CCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(O)cc(-c2cccc(O)c2)c1.
What is the InChIKey of 3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol?
The InChIKey is NHKVMLNPFAHVFG-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-2-25-26(33-21-12-19(14-23(38)15-21)18-4-3-5-22(37)13-18)7-6-20(32-25)16-31-35-28-30-17-24(29)27(34-28)36-8-10-39-11-9-36/h3-7,12-17,33,37-38H,2,8-11H2,1H3,(H,30,34,35)/b31-16+.
What are the key properties of 3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol?
3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol has a molecular weight of 529.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol is sourced from PubChem (CID 58876824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).