4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol

C33H39FN6O — CID 11092888

IUPAC4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc34)cc(CN3CCN(C)CC3)c2O)CC1
InChIInChI=1S/C33H39FN6O/c1-37-11-15-39(16-12-37)22-25-19-28(20-26(33(25)41)23-40-17-13-38(2)14-18-40)35-32-21-31(24-7-9-27(34)10-8-24)36-30-6-4-3-5-29(30)32/h3-10,19-21,41H,11-18,22-23H2,1-2H3,(H,35,36)
InChIKeyLGHBWJPDXRYHOT-UHFFFAOYSA-N
MW554.71 g/mol
LogP4.98
Rot. Bonds7

About 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol

4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 11092888) has the molecular formula C33H39FN6O and a molecular weight of 554.71 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID11092888
Molecular FormulaC33H39FN6O
Molecular Weight554.71 g/mol
Exact Mass554.32
IUPAC Name4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc34)cc(CN3CCN(C)CC3)c2O)CC1
InChIInChI=1S/C33H39FN6O/c1-37-11-15-39(16-12-37)22-25-19-28(20-26(33(25)41)23-40-17-13-38(2)14-18-40)35-32-21-31(24-7-9-27(34)10-8-24)36-30-6-4-3-5-29(30)32/h3-10,19-21,41H,11-18,22-23H2,1-2H3,(H,35,36)
InChIKeyLGHBWJPDXRYHOT-UHFFFAOYSA-N
XLogP4.98
TPSA58.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol (CID 11092888) is 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol is CN1CCN(Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc34)cc(CN3CCN(C)CC3)c2O)CC1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is LGHBWJPDXRYHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O/c1-37-11-15-39(16-12-37)22-25-19-28(20-26(33(25)41)23-40-17-13-38(2)14-18-40)35-32-21-31(24-7-9-27(34)10-8-24)36-30-6-4-3-5-29(30)32/h3-10,19-21,41H,11-18,22-23H2,1-2H3,(H,35,36).
What are the key properties of 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol?
4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 554.71 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2,6-bis[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 11092888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).