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

C28H33ClFN7O2 — CID 157494767

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

2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (PubChem CID 157494767) has the molecular formula C28H33ClFN7O2 and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
• PubChem CID: 157494767
• Molecular Formula: C28H33ClFN7O2
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
• SMILES: CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(/C=N/Cc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
• InChI: InChI=1S/C28H33ClFN7O2/c1-35-6-8-36(9-7-35)19-20-2-4-22(5-3-20)33-23-14-21(27(38)24(29)15-23)16-31-18-26-32-17-25(30)28(34-26)37-10-12-39-13-11-37/h2-5,14-17,33,38H,6-13,18-19H2,1H3/b31-16+
• InChIKey: DGJCTLOGHVQMJO-WCMJOSRZSA-N
• XLogP: 3.92
• TPSA: 89.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (CID 157494767) is 2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

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

The canonical SMILES for 2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(/C=N/Cc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.

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

The InChIKey is DGJCTLOGHVQMJO-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-35-6-8-36(9-7-35)19-20-2-4-22(5-3-20)33-23-14-21(27(38)24(29)15-23)16-31-18-26-32-17-25(30)28(34-26)37-10-12-39-13-11-37/h2-5,14-17,33,38H,6-13,18-19H2,1H3/b31-16+.

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

2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol has a molecular weight of 554.07 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is sourced from PubChem (CID 157494767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).