2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid

C29H28FN7O3 — CID 58877220

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

2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid (PubChem CID 58877220) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid
• PubChem CID: 58877220
• Molecular Formula: C29H28FN7O3
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid
• SMILES: CC(C(=O)O)c1ccc(-c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2)cc1
• InChI: InChI=1S/C29H28FN7O3/c1-19(28(38)39)20-2-4-21(5-3-20)22-6-8-23(9-7-22)34-25-11-10-24(31-16-25)17-33-36-29-32-18-26(30)27(35-29)37-12-14-40-15-13-37/h2-11,16-19,34H,12-15H2,1H3,(H,38,39)(H,32,35,36)/b33-17+
• InChIKey: ZRQMXKDRORDZQW-ATZGPIRCSA-N
• XLogP: 4.89
• TPSA: 124.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.89
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 2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid?

The IUPAC name of 2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid (CID 58877220) is 2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid.

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

The canonical SMILES for 2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2)cc1.

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

The InChIKey is ZRQMXKDRORDZQW-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-19(28(38)39)20-2-4-21(5-3-20)22-6-8-23(9-7-22)34-25-11-10-24(31-16-25)17-33-36-29-32-18-26(30)27(35-29)37-12-14-40-15-13-37/h2-11,16-19,34H,12-15H2,1H3,(H,38,39)(H,32,35,36)/b33-17+.

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

2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid has a molecular weight of 541.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58877220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).