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

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 Name: 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
• Molecular Formula: C27H24ClFN8O3
• Molecular Weight: 562.99 g/mol
• Exact Mass: 562.16
• IUPAC Name: 3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide
• SMILES: O=C(Nc1cccc(O)c1)c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
• InChI: 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+
• InChIKey: FBHUKHIOLVOERB-VWJSQJICSA-N
• XLogP: 4.65
• TPSA: 136.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.99
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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).