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

C28H26ClFN8O3 — CID 58876759

IUPACN-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide
SMILESCc1cc(Cl)cc(NC(=O)c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
InChIInChI=1S/C28H26ClFN8O3/c1-17-8-19(29)12-22(9-17)35-27(40)18-10-23(13-24(39)11-18)34-21-3-2-20(31-14-21)15-33-37-28-32-16-25(30)26(36-28)38-4-6-41-7-5-38/h2-3,8-16,34,39H,4-7H2,1H3,(H,35,40)(H,32,36,37)/b33-15+
InChIKeyCIGKNWTWNXRAEH-ROPCREHHSA-N
MW577.02 g/mol
LogP4.96
Rot. Bonds8

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

N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide (PubChem CID 58876759) has the molecular formula C28H26ClFN8O3 and a molecular weight of 577.02 g/mol. Its IUPAC name is N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide
PubChem CID58876759
Molecular FormulaC28H26ClFN8O3
Molecular Weight577.02 g/mol
Exact Mass576.18
IUPAC NameN-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide
SMILESCc1cc(Cl)cc(NC(=O)c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
InChIInChI=1S/C28H26ClFN8O3/c1-17-8-19(29)12-22(9-17)35-27(40)18-10-23(13-24(39)11-18)34-21-3-2-20(31-14-21)15-33-37-28-32-16-25(30)26(36-28)38-4-6-41-7-5-38/h2-3,8-16,34,39H,4-7H2,1H3,(H,35,40)(H,32,36,37)/b33-15+
InChIKeyCIGKNWTWNXRAEH-ROPCREHHSA-N
XLogP4.96
TPSA136.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.02
LogP ≤ 54.96
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-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide?
The IUPAC name of N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide (CID 58876759) is N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide.
What is the SMILES notation for N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide?
The canonical SMILES for N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide is Cc1cc(Cl)cc(NC(=O)c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.
What is the InChIKey of N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide?
The InChIKey is CIGKNWTWNXRAEH-ROPCREHHSA-N. The full InChI is InChI=1S/C28H26ClFN8O3/c1-17-8-19(29)12-22(9-17)35-27(40)18-10-23(13-24(39)11-18)34-21-3-2-20(31-14-21)15-33-37-28-32-16-25(30)26(36-28)38-4-6-41-7-5-38/h2-3,8-16,34,39H,4-7H2,1H3,(H,35,40)(H,32,36,37)/b33-15+.
What are the key properties of N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide?
N-(3-chloro-5-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide has a molecular weight of 577.02 g/mol, XLogP of 4.96, 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-methylphenyl)-3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxybenzamide is sourced from PubChem (CID 58876759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).