2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol

C28H31ClF4N8O2 — CID 91421336

About 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol (PubChem CID 91421336) has the molecular formula C28H31ClF4N8O2 and a molecular weight of 623.06 g/mol. Its IUPAC name is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol
• PubChem CID: 91421336
• Molecular Formula: C28H31ClF4N8O2
• Molecular Weight: 623.06 g/mol
• Exact Mass: 622.22
• IUPAC Name: 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol
• SMILES: CN1CCN(Cc2ccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c(O)c3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H31ClF4N8O2/c1-39-6-8-40(9-7-39)17-19-2-4-20(14-21(19)28(31,32)33)36-23-5-3-18(25(42)24(23)29)15-35-38-27-34-16-22(30)26(37-27)41-10-12-43-13-11-41/h2-5,14,16,36,42H,6-13,15,17H2,1H3/b38-35+
• InChIKey: XHTCNDVXNHCFNS-OBEQGSJMSA-N
• XLogP: 5.61
• TPSA: 101.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.06
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol?

The IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol (CID 91421336) is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol.

What is the SMILES notation for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol?

The canonical SMILES for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol is CN1CCN(Cc2ccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c(O)c3Cl)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol?

The InChIKey is XHTCNDVXNHCFNS-OBEQGSJMSA-N. The full InChI is InChI=1S/C28H31ClF4N8O2/c1-39-6-8-40(9-7-39)17-19-2-4-20(14-21(19)28(31,32)33)36-23-5-3-18(25(42)24(23)29)15-35-38-27-34-16-22(30)26(37-27)41-10-12-43-13-11-41/h2-5,14,16,36,42H,6-13,15,17H2,1H3/b38-35+.

What are the key properties of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol?

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol has a molecular weight of 623.06 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 91421336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).