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

C28H32Cl2FN7O2 — CID 91205419

IUPAC2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESCc1cc(CN2CCN(C)CC2)cc(Cl)c1-c1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C28H32Cl2FN7O2/c1-18-11-19(17-37-5-3-36(2)4-6-37)12-22(29)25(18)20-13-21(26(39)23(30)14-20)15-33-35-28-32-16-24(31)27(34-28)38-7-9-40-10-8-38/h11-14,16,39H,3-10,15,17H2,1-2H3/b35-33+
InChIKeyNLFPYBQPICVIAU-LAPDZXRHSA-N
MW588.52 g/mol
LogP5.47
Rot. Bonds7

About 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91205419) has the molecular formula C28H32Cl2FN7O2 and a molecular weight of 588.52 g/mol. Its IUPAC name is 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
PubChem CID91205419
Molecular FormulaC28H32Cl2FN7O2
Molecular Weight588.52 g/mol
Exact Mass587.20
IUPAC Name2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESCc1cc(CN2CCN(C)CC2)cc(Cl)c1-c1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C28H32Cl2FN7O2/c1-18-11-19(17-37-5-3-36(2)4-6-37)12-22(29)25(18)20-13-21(26(39)23(30)14-20)15-33-35-28-32-16-24(31)27(34-28)38-7-9-40-10-8-38/h11-14,16,39H,3-10,15,17H2,1-2H3/b35-33+
InChIKeyNLFPYBQPICVIAU-LAPDZXRHSA-N
XLogP5.47
TPSA89.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91205419) is 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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]phenyl]-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]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Cc1cc(CN2CCN(C)CC2)cc(Cl)c1-c1cc(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]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The InChIKey is NLFPYBQPICVIAU-LAPDZXRHSA-N. The full InChI is InChI=1S/C28H32Cl2FN7O2/c1-18-11-19(17-37-5-3-36(2)4-6-37)12-22(29)25(18)20-13-21(26(39)23(30)14-20)15-33-35-28-32-16-24(31)27(34-28)38-7-9-40-10-8-38/h11-14,16,39H,3-10,15,17H2,1-2H3/b35-33+.
What are the key properties of 2-chloro-4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 588.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91205419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).