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

C27H26FN7O2 — CID 70951263

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

3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol (PubChem CID 70951263) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol
• PubChem CID: 70951263
• Molecular Formula: C27H26FN7O2
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.21
• IUPAC Name: 3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol
• SMILES: Oc1cccc(Cc2cccc(Nc3ccc(/C=N\Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
• InChI: InChI=1S/C27H26FN7O2/c28-25-18-30-27(33-26(25)35-9-11-37-12-10-35)34-31-17-22-7-8-23(16-29-22)32-21-5-1-3-19(14-21)13-20-4-2-6-24(36)15-20/h1-8,14-18,32,36H,9-13H2,(H,30,33,34)/b31-17-
• InChIKey: DWRSCXDCFIGNLZ-LJUMEUDFSA-N
• XLogP: 4.33
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol?

The IUPAC name of 3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol (CID 70951263) is 3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol.

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

The canonical SMILES for 3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol is Oc1cccc(Cc2cccc(Nc3ccc(/C=N\Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.

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

The InChIKey is DWRSCXDCFIGNLZ-LJUMEUDFSA-N. The full InChI is InChI=1S/C27H26FN7O2/c28-25-18-30-27(33-26(25)35-9-11-37-12-10-35)34-31-17-22-7-8-23(16-29-22)32-21-5-1-3-19(14-21)13-20-4-2-6-24(36)15-20/h1-8,14-18,32,36H,9-13H2,(H,30,33,34)/b31-17-.

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

3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol has a molecular weight of 499.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol is sourced from PubChem (CID 70951263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).