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

C28H28FN7O2 — CID 70951265

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

3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol (PubChem CID 70951265) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol
• PubChem CID: 70951265
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: 3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol
• SMILES: Cc1cc(Nc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1Cc1cccc(O)c1
• InChI: InChI=1S/C28H28FN7O2/c1-19-13-22(6-5-21(19)14-20-3-2-4-25(37)15-20)33-24-8-7-23(30-16-24)17-32-35-28-31-18-26(29)27(34-28)36-9-11-38-12-10-36/h2-8,13,15-18,33,37H,9-12,14H2,1H3,(H,31,34,35)/b32-17-
• InChIKey: VRVMDSHKVNOCPT-KYHGBAKBSA-N
• XLogP: 4.64
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.64
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-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol?

The IUPAC name of 3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol (CID 70951265) is 3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol.

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

The canonical SMILES for 3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol is Cc1cc(Nc2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1Cc1cccc(O)c1.

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

The InChIKey is VRVMDSHKVNOCPT-KYHGBAKBSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-19-13-22(6-5-21(19)14-20-3-2-4-25(37)15-20)33-24-8-7-23(30-16-24)17-32-35-28-31-18-26(29)27(34-28)36-9-11-38-12-10-36/h2-8,13,15-18,33,37H,9-12,14H2,1H3,(H,31,34,35)/b32-17-.

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

3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol has a molecular weight of 513.58 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol is sourced from PubChem (CID 70951265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).