2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone

C29H27ClFN7O3 — CID 172917148

About 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone

2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone (PubChem CID 172917148) has the molecular formula C29H27ClFN7O3 and a molecular weight of 576.03 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone
• PubChem CID: 172917148
• Molecular Formula: C29H27ClFN7O3
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.18
• IUPAC Name: 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone
• SMILES: Cc1cc(Cl)cc(CC(=O)c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
• InChI: InChI=1S/C29H27ClFN7O3/c1-18-8-19(10-21(30)9-18)11-27(40)20-12-24(14-25(39)13-20)35-23-3-2-22(32-15-23)16-34-37-29-33-17-26(31)28(36-29)38-4-6-41-7-5-38/h2-3,8-10,12-17,35,39H,4-7,11H2,1H3,(H,33,36,37)/b34-16+
• InChIKey: GMOKRJLHSDAAID-AABVJFSESA-N
• XLogP: 5.13
• TPSA: 124.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
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 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone?

The IUPAC name of 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone (CID 172917148) is 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone.

What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone?

The canonical SMILES for 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone is Cc1cc(Cl)cc(CC(=O)c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.

What is the InChIKey of 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone?

The InChIKey is GMOKRJLHSDAAID-AABVJFSESA-N. The full InChI is InChI=1S/C29H27ClFN7O3/c1-18-8-19(10-21(30)9-18)11-27(40)20-12-24(14-25(39)13-20)35-23-3-2-22(32-15-23)16-34-37-29-33-17-26(31)28(36-29)38-4-6-41-7-5-38/h2-3,8-10,12-17,35,39H,4-7,11H2,1H3,(H,33,36,37)/b34-16+.

What are the key properties of 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone?

2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone has a molecular weight of 576.03 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone is sourced from PubChem (CID 172917148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).