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

C28H25ClFN7O3 — CID 90886632

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

1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 90886632) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone
• PubChem CID: 90886632
• Molecular Formula: C28H25ClFN7O3
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.17
• IUPAC Name: 1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone
• SMILES: O=C(Cc1cccc(O)c1)c1ccc(Nc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1Cl
• InChI: InChI=1S/C28H25ClFN7O3/c29-24-14-19(6-7-23(24)26(39)13-18-2-1-3-22(38)12-18)34-21-5-4-20(31-15-21)16-33-36-28-32-17-25(30)27(35-28)37-8-10-40-11-9-37/h1-7,12,14-17,34,38H,8-11,13H2,(H,32,35,36)/b33-16-
• InChIKey: XHEHYAUAKQLMSR-BJUCDSOZSA-N
• XLogP: 4.82
• TPSA: 124.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	4.82
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 1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone?

The IUPAC name of 1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone (CID 90886632) is 1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone.

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

The canonical SMILES for 1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone is O=C(Cc1cccc(O)c1)c1ccc(Nc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1Cl.

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

The InChIKey is XHEHYAUAKQLMSR-BJUCDSOZSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c29-24-14-19(6-7-23(24)26(39)13-18-2-1-3-22(38)12-18)34-21-5-4-20(31-15-21)16-33-36-28-32-17-25(30)27(35-28)37-8-10-40-11-9-37/h1-7,12,14-17,34,38H,8-11,13H2,(H,32,35,36)/b33-16-.

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

1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 562.01 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 90886632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).