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

C27H31ClFN7O2 — CID 91351762

IUPAC2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol
SMILESCN1CCN(Cc2ccc(-c3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c(O)c3Cl)cc2)CC1
InChIInChI=1S/C27H31ClFN7O2/c1-34-8-10-35(11-9-34)18-19-2-4-20(5-3-19)22-7-6-21(25(37)24(22)28)16-31-33-27-30-17-23(29)26(32-27)36-12-14-38-15-13-36/h2-7,17,37H,8-16,18H2,1H3/b33-31+
InChIKeyLCAKSTLPCXSWKA-QOSDPKFLSA-N
MW540.04 g/mol
LogP4.51
Rot. Bonds7

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

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol (PubChem CID 91351762) has the molecular formula C27H31ClFN7O2 and a molecular weight of 540.04 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]phenyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol
PubChem CID91351762
Molecular FormulaC27H31ClFN7O2
Molecular Weight540.04 g/mol
Exact Mass539.22
IUPAC Name2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol
SMILESCN1CCN(Cc2ccc(-c3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c(O)c3Cl)cc2)CC1
InChIInChI=1S/C27H31ClFN7O2/c1-34-8-10-35(11-9-34)18-19-2-4-20(5-3-19)22-7-6-21(25(37)24(22)28)16-31-33-27-30-17-23(29)26(32-27)36-12-14-38-15-13-36/h2-7,17,37H,8-16,18H2,1H3/b33-31+
InChIKeyLCAKSTLPCXSWKA-QOSDPKFLSA-N
XLogP4.51
TPSA89.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 54.51
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'}

Analyze 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]phenyl]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]phenyl]phenol (CID 91351762) is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]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]phenyl]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]phenyl]phenol is CN1CCN(Cc2ccc(-c3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c(O)c3Cl)cc2)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]phenyl]phenol?
The InChIKey is LCAKSTLPCXSWKA-QOSDPKFLSA-N. The full InChI is InChI=1S/C27H31ClFN7O2/c1-34-8-10-35(11-9-34)18-19-2-4-20(5-3-19)22-7-6-21(25(37)24(22)28)16-31-33-27-30-17-23(29)26(32-27)36-12-14-38-15-13-36/h2-7,17,37H,8-16,18H2,1H3/b33-31+.
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]phenyl]phenol?
2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol has a molecular weight of 540.04 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 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)diazenyl]methyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol is sourced from PubChem (CID 91351762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).