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

C27H24ClFN8O3 — CID 58876772

IUPAC3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide
SMILESO=C(Nc1cccc(O)c1)c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C27H24ClFN8O3/c28-18-10-17(26(39)34-19-2-1-3-23(38)13-19)11-22(12-18)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+
InChIKeyFBHUKHIOLVOERB-VWJSQJICSA-N
MW562.99 g/mol
LogP4.65
Rot. Bonds8

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

3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide (PubChem CID 58876772) has the molecular formula C27H24ClFN8O3 and a molecular weight of 562.99 g/mol. Its IUPAC name is 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide.

Molecular Properties

Compound Name3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide
PubChem CID58876772
Molecular FormulaC27H24ClFN8O3
Molecular Weight562.99 g/mol
Exact Mass562.16
IUPAC Name3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide
SMILESO=C(Nc1cccc(O)c1)c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C27H24ClFN8O3/c28-18-10-17(26(39)34-19-2-1-3-23(38)13-19)11-22(12-18)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+
InChIKeyFBHUKHIOLVOERB-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 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide?
The IUPAC name of 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide (CID 58876772) is 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide.
What is the SMILES notation for 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide?
The canonical SMILES for 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide is O=C(Nc1cccc(O)c1)c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide?
The InChIKey is FBHUKHIOLVOERB-VWJSQJICSA-N. The full InChI is InChI=1S/C27H24ClFN8O3/c28-18-10-17(26(39)34-19-2-1-3-23(38)13-19)11-22(12-18)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 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide?
3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)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 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide is sourced from PubChem (CID 58876772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).