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

C27H27FN4O — CID 10950303

IUPAC4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc34)ccc2O)CC1
InChIInChI=1S/C27H27FN4O/c1-31-12-14-32(15-13-31)18-20-16-22(10-11-27(20)33)29-26-17-25(19-6-8-21(28)9-7-19)30-24-5-3-2-4-23(24)26/h2-11,16-17,33H,12-15,18H2,1H3,(H,29,30)
InChIKeyDLNAFUCSQOMWRU-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.24
Rot. Bonds5

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

4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 10950303) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID10950303
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc34)ccc2O)CC1
InChIInChI=1S/C27H27FN4O/c1-31-12-14-32(15-13-31)18-20-16-22(10-11-27(20)33)29-26-17-25(19-6-8-21(28)9-7-19)30-24-5-3-2-4-23(24)26/h2-11,16-17,33H,12-15,18H2,1H3,(H,29,30)
InChIKeyDLNAFUCSQOMWRU-UHFFFAOYSA-N
XLogP5.24
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol (CID 10950303) is 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol is CN1CCN(Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc34)ccc2O)CC1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is DLNAFUCSQOMWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-31-12-14-32(15-13-31)18-20-16-22(10-11-27(20)33)29-26-17-25(19-6-8-21(28)9-7-19)30-24-5-3-2-4-23(24)26/h2-11,16-17,33H,12-15,18H2,1H3,(H,29,30).
What are the key properties of 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 442.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 10950303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).