methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate

C18H16BrFN4O2 — CID 166382391

IUPACmethyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NCCNc2cccc(F)n2)c2cc(Br)ccc2n1
InChIInChI=1S/C18H16BrFN4O2/c1-26-18(25)15-10-14(12-9-11(19)5-6-13(12)23-15)21-7-8-22-17-4-2-3-16(20)24-17/h2-6,9-10H,7-8H2,1H3,(H,21,23)(H,22,24)
InChIKeyFXEFEXCVFVQZOX-UHFFFAOYSA-N
MW419.25 g/mol
LogP3.84
Rot. Bonds6

About methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate

methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate (PubChem CID 166382391) has the molecular formula C18H16BrFN4O2 and a molecular weight of 419.25 g/mol. Its IUPAC name is methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate
PubChem CID166382391
Molecular FormulaC18H16BrFN4O2
Molecular Weight419.25 g/mol
Exact Mass418.04
IUPAC Namemethyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NCCNc2cccc(F)n2)c2cc(Br)ccc2n1
InChIInChI=1S/C18H16BrFN4O2/c1-26-18(25)15-10-14(12-9-11(19)5-6-13(12)23-15)21-7-8-22-17-4-2-3-16(20)24-17/h2-6,9-10H,7-8H2,1H3,(H,21,23)(H,22,24)
InChIKeyFXEFEXCVFVQZOX-UHFFFAOYSA-N
XLogP3.84
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate
CID 133399159
methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
CID 133371470
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133383309
methyl 6-bromo-4-pyridin-2-ylquinoline-2-carboxylate
CID 141467629
methyl 4-(4-bromoanilino)quinoline-2-carboxylate
CID 45499074
methyl 6-bromo-4-[2-hydroxyethyl(methyl)amino]quinoline-2-carboxylate
CID 133381470
methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
CID 133342289
methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
CID 133399422
methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133320083
methyl 2-[(6-fluoro-2-pyridinyl)amino]acetate
CID 54594897
dimethyl 7-bromoquinoline-2,4-dicarboxylate
CID 67245888

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate (CID 166382391) is methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate is COC(=O)c1cc(NCCNc2cccc(F)n2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate?
The InChIKey is FXEFEXCVFVQZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O2/c1-26-18(25)15-10-14(12-9-11(19)5-6-13(12)23-15)21-7-8-22-17-4-2-3-16(20)24-17/h2-6,9-10H,7-8H2,1H3,(H,21,23)(H,22,24).
What are the key properties of methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate?
methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate has a molecular weight of 419.25 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate is sourced from PubChem (CID 166382391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).