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

C27H24ClFN8O3 — CID 58876820

IUPACN-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide
SMILESO=C(Nc1cc(O)cc(Cl)c1)c1cccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C27H24ClFN8O3/c28-18-11-22(13-23(38)12-18)34-26(39)17-2-1-3-19(10-17)33-21-5-4-20(30-14-21)15-32-36-27-31-16-24(29)25(35-27)37-6-8-40-9-7-37/h1-5,10-16,33,38H,6-9H2,(H,34,39)(H,31,35,36)/b32-15+
InChIKeyAVLGAFJJPJDRQJ-VWJSQJICSA-N
MW562.99 g/mol
LogP4.65
Rot. Bonds8

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

N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide (PubChem CID 58876820) has the molecular formula C27H24ClFN8O3 and a molecular weight of 562.99 g/mol. Its IUPAC name is N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide
PubChem CID58876820
Molecular FormulaC27H24ClFN8O3
Molecular Weight562.99 g/mol
Exact Mass562.16
IUPAC NameN-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide
SMILESO=C(Nc1cc(O)cc(Cl)c1)c1cccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C27H24ClFN8O3/c28-18-11-22(13-23(38)12-18)34-26(39)17-2-1-3-19(10-17)33-21-5-4-20(30-14-21)15-32-36-27-31-16-24(29)25(35-27)37-6-8-40-9-7-37/h1-5,10-16,33,38H,6-9H2,(H,34,39)(H,31,35,36)/b32-15+
InChIKeyAVLGAFJJPJDRQJ-VWJSQJICSA-N
XLogP4.65
TPSA136.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.99
LogP ≤ 54.65
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 N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide?
The IUPAC name of N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide (CID 58876820) is N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide.
What is the SMILES notation for N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide?
The canonical SMILES for N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide is O=C(Nc1cc(O)cc(Cl)c1)c1cccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide?
The InChIKey is AVLGAFJJPJDRQJ-VWJSQJICSA-N. The full InChI is InChI=1S/C27H24ClFN8O3/c28-18-11-22(13-23(38)12-18)34-26(39)17-2-1-3-19(10-17)33-21-5-4-20(30-14-21)15-32-36-27-31-16-24(29)25(35-27)37-6-8-40-9-7-37/h1-5,10-16,33,38H,6-9H2,(H,34,39)(H,31,35,36)/b32-15+.
What are the key properties of N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide?
N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide has a molecular weight of 562.99 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-hydroxyphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide is sourced from PubChem (CID 58876820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).