2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol

C27H34ClFN8O2 — CID 58877088

About 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol

2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (PubChem CID 58877088) has the molecular formula C27H34ClFN8O2 and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
• PubChem CID: 58877088
• Molecular Formula: C27H34ClFN8O2
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.25
• IUPAC Name: 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
• SMILES: CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(CNNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
• InChI: InChI=1S/C27H34ClFN8O2/c1-35-6-8-36(9-7-35)18-19-2-4-21(5-3-19)32-22-14-20(25(38)23(28)15-22)16-31-34-27-30-17-24(29)26(33-27)37-10-12-39-13-11-37/h2-5,14-15,17,31-32,38H,6-13,16,18H2,1H3,(H,30,33,34)
• InChIKey: PTYLMJVFLBLOAG-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 101.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The IUPAC name of 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (CID 58877088) is 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

What is the SMILES notation for 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The canonical SMILES for 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(CNNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.

What is the InChIKey of 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

The InChIKey is PTYLMJVFLBLOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN8O2/c1-35-6-8-36(9-7-35)18-19-2-4-21(5-3-19)32-22-14-20(25(38)23(28)15-22)16-31-34-27-30-17-24(29)26(33-27)37-10-12-39-13-11-37/h2-5,14-15,17,31-32,38H,6-13,16,18H2,1H3,(H,30,33,34).

What are the key properties of 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?

2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol has a molecular weight of 557.07 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is sourced from PubChem (CID 58877088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).