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

C28H30ClF4N7O2 — CID 91056960

IUPAC2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol
SMILESCN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H30ClF4N7O2/c1-38-4-6-39(7-5-38)17-19-3-2-18(13-22(19)28(31,32)33)20-12-21(25(41)23(29)14-20)15-35-37-27-34-16-24(30)26(36-27)40-8-10-42-11-9-40/h2-3,12-14,16,41H,4-11,15,17H2,1H3/b37-35+
InChIKeyWLQQAXOKFWWGGP-MHAUTQJVSA-N
MW608.04 g/mol
LogP5.53
Rot. Bonds7

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

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol (PubChem CID 91056960) has the molecular formula C28H30ClF4N7O2 and a molecular weight of 608.04 g/mol. Its IUPAC name is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol
PubChem CID91056960
Molecular FormulaC28H30ClF4N7O2
Molecular Weight608.04 g/mol
Exact Mass607.21
IUPAC Name2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol
SMILESCN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H30ClF4N7O2/c1-38-4-6-39(7-5-38)17-19-3-2-18(13-22(19)28(31,32)33)20-12-21(25(41)23(29)14-20)15-35-37-27-34-16-24(30)26(36-27)40-8-10-42-11-9-40/h2-3,12-14,16,41H,4-11,15,17H2,1H3/b37-35+
InChIKeyWLQQAXOKFWWGGP-MHAUTQJVSA-N
XLogP5.53
TPSA89.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.04
LogP ≤ 55.53
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-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol (CID 91056960) is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol is CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol?
The InChIKey is WLQQAXOKFWWGGP-MHAUTQJVSA-N. The full InChI is InChI=1S/C28H30ClF4N7O2/c1-38-4-6-39(7-5-38)17-19-3-2-18(13-22(19)28(31,32)33)20-12-21(25(41)23(29)14-20)15-35-37-27-34-16-24(30)26(36-27)40-8-10-42-11-9-40/h2-3,12-14,16,41H,4-11,15,17H2,1H3/b37-35+.
What are the key properties of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol?
2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol has a molecular weight of 608.04 g/mol, XLogP of 5.53, 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]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 91056960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).