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

C28H33Cl2FN8O2 — CID 91611979

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

2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91611979) has the molecular formula C28H33Cl2FN8O2 and a molecular weight of 603.53 g/mol. Its IUPAC name is 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
• PubChem CID: 91611979
• Molecular Formula: C28H33Cl2FN8O2
• Molecular Weight: 603.53 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
• SMILES: Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1
• InChI: InChI=1S/C28H33Cl2FN8O2/c1-18-11-19(17-38-5-3-37(2)4-6-38)12-22(29)25(18)34-21-13-20(26(40)23(30)14-21)15-33-36-28-32-16-24(31)27(35-28)39-7-9-41-10-8-39/h11-14,16,34,40H,3-10,15,17H2,1-2H3/b36-33+
• InChIKey: XADRANMTSIOCQP-PKUSAGTQSA-N
• XLogP: 5.55
• TPSA: 101.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	5.55
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91611979) is 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

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

The canonical SMILES for 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Cc1cc(CN2CCN(C)CC2)cc(Cl)c1Nc1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1.

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

The InChIKey is XADRANMTSIOCQP-PKUSAGTQSA-N. The full InChI is InChI=1S/C28H33Cl2FN8O2/c1-18-11-19(17-38-5-3-37(2)4-6-38)12-22(29)25(18)34-21-13-20(26(40)23(30)14-21)15-33-36-28-32-16-24(31)27(35-28)39-7-9-41-10-8-39/h11-14,16,34,40H,3-10,15,17H2,1-2H3/b36-33+.

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

2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 603.53 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91611979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).