2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol

C26H26ClFN4O — CID 44532467

IUPAC2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol
SMILESCN(C)CCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIInChI=1S/C26H26ClFN4O/c1-32(2)11-10-29-16-17-4-3-5-18(12-17)19-6-7-20-23(8-9-30-24(20)13-19)31-25-15-26(33)21(27)14-22(25)28/h3-9,12-15,29,33H,10-11,16H2,1-2H3,(H,30,31)
InChIKeyKKCXYVVORLYAAZ-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.79
Rot. Bonds8

About 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol

2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol (PubChem CID 44532467) has the molecular formula C26H26ClFN4O and a molecular weight of 464.97 g/mol. Its IUPAC name is 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol.

Molecular Properties

Compound Name2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol
PubChem CID44532467
Molecular FormulaC26H26ClFN4O
Molecular Weight464.97 g/mol
Exact Mass464.18
IUPAC Name2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol
SMILESCN(C)CCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIInChI=1S/C26H26ClFN4O/c1-32(2)11-10-29-16-17-4-3-5-18(12-17)19-6-7-20-23(8-9-30-24(20)13-19)31-25-15-26(33)21(27)14-22(25)28/h3-9,12-15,29,33H,10-11,16H2,1-2H3,(H,30,31)
InChIKeyKKCXYVVORLYAAZ-UHFFFAOYSA-N
XLogP5.79
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol?
The IUPAC name of 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol (CID 44532467) is 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol.
What is the SMILES notation for 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol?
The canonical SMILES for 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol is CN(C)CCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1.
What is the InChIKey of 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol?
The InChIKey is KKCXYVVORLYAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O/c1-32(2)11-10-29-16-17-4-3-5-18(12-17)19-6-7-20-23(8-9-30-24(20)13-19)31-25-15-26(33)21(27)14-22(25)28/h3-9,12-15,29,33H,10-11,16H2,1-2H3,(H,30,31).
What are the key properties of 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol?
2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol has a molecular weight of 464.97 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol is sourced from PubChem (CID 44532467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).