2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol

C27H25ClFN7O2 — CID 143471030

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

2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 143471030) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 143471030
• Molecular Formula: C27H25ClFN7O2
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: Oc1ccccc1-c1cc(Cl)cc(Nc2ccc(/C=N/NCc3ncc(F)c(N4CCOCC4)n3)nc2)c1
• InChI: InChI=1S/C27H25ClFN7O2/c28-19-11-18(23-3-1-2-4-25(23)37)12-22(13-19)34-21-6-5-20(30-14-21)15-32-33-17-26-31-16-24(29)27(35-26)36-7-9-38-10-8-36/h1-6,11-16,33-34,37H,7-10,17H2/b32-15+
• InChIKey: WEGFPAWPCBERKH-VWJSQJICSA-N
• XLogP: 4.74
• 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	534.00
LogP ≤ 5	4.74
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-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 143471030) is 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.

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

The canonical SMILES for 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is Oc1ccccc1-c1cc(Cl)cc(Nc2ccc(/C=N/NCc3ncc(F)c(N4CCOCC4)n3)nc2)c1.

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

The InChIKey is WEGFPAWPCBERKH-VWJSQJICSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c28-19-11-18(23-3-1-2-4-25(23)37)12-22(13-19)34-21-6-5-20(30-14-21)15-32-33-17-26-31-16-24(29)27(35-26)36-7-9-38-10-8-36/h1-6,11-16,33-34,37H,7-10,17H2/b32-15+.

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

2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 534.00 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methylhydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 143471030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).