2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C28H35ClFN7O2 — CID 143430883

About 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 143430883) has the molecular formula C28H35ClFN7O2 and a molecular weight of 556.09 g/mol. Its IUPAC name is 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
• PubChem CID: 143430883
• Molecular Formula: C28H35ClFN7O2
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.25
• IUPAC Name: 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
• SMILES: CCN(CCN(C)C)Cc1ccc(-c2cc(Cl)c(O)c(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)c2)cc1
• InChI: InChI=1S/C28H35ClFN7O2/c1-4-36(10-9-35(2)3)19-20-5-7-21(8-6-20)22-15-23(26(38)24(29)16-22)17-32-34-28-31-18-25(30)27(33-28)37-11-13-39-14-12-37/h5-8,15-18,38H,4,9-14,19H2,1-3H3,(H,31,33,34)/b32-17+
• InChIKey: GJPIDSFZUVDLFR-VTNSRFBWSA-N
• XLogP: 4.31
• TPSA: 89.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The IUPAC name of 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 143430883) is 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The canonical SMILES for 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is CCN(CCN(C)C)Cc1ccc(-c2cc(Cl)c(O)c(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)c2)cc1.

What is the InChIKey of 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The InChIKey is GJPIDSFZUVDLFR-VTNSRFBWSA-N. The full InChI is InChI=1S/C28H35ClFN7O2/c1-4-36(10-9-35(2)3)19-20-5-7-21(8-6-20)22-15-23(26(38)24(29)16-22)17-32-34-28-31-18-25(30)27(33-28)37-11-13-39-14-12-37/h5-8,15-18,38H,4,9-14,19H2,1-3H3,(H,31,33,34)/b32-17+.

What are the key properties of 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?

2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 556.09 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 143430883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).