1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine

C23H23FN4OS — CID 26398887

IUPAC1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)cn1
InChIInChI=1S/C23H23FN4OS/c1-28-16-17(14-26-28)13-25-15-19-11-18-7-8-20(24)12-22(18)27-23(19)29-9-10-30-21-5-3-2-4-6-21/h2-8,11-12,14,16,25H,9-10,13,15H2,1H3
InChIKeyYYVGZUCTIHXJBP-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.57
Rot. Bonds9

About 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine

1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (PubChem CID 26398887) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
PubChem CID26398887
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)cn1
InChIInChI=1S/C23H23FN4OS/c1-28-16-17(14-26-28)13-25-15-19-11-18-7-8-20(24)12-22(18)27-23(19)29-9-10-30-21-5-3-2-4-6-21/h2-8,11-12,14,16,25H,9-10,13,15H2,1H3
InChIKeyYYVGZUCTIHXJBP-UHFFFAOYSA-N
XLogP4.57
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 42479847
1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 42468577
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
N-[(1-methylpyrazol-4-yl)methyl]quinolin-3-amine
CID 43691138
N-[[2-[(2-chlorophenyl)methoxy]-7-fluoroquinolin-3-yl]methyl]-1-(3-methyl-1,2-oxazol-5-yl)methanamine
CID 42481684
5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19627126
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-[(1-methylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 60707327
N-[[2-(2-methylpropoxy)-7-methylsulfanylquinolin-3-yl]methyl]-1-pyridin-4-ylmethanamine
CID 42380537
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43224040
1-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 19626513

Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (CID 26398887) is 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is Cn1cc(CNCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)cn1.
What is the InChIKey of 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The InChIKey is YYVGZUCTIHXJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-28-16-17(14-26-28)13-25-15-19-11-18-7-8-20(24)12-22(18)27-23(19)29-9-10-30-21-5-3-2-4-6-21/h2-8,11-12,14,16,25H,9-10,13,15H2,1H3.
What are the key properties of 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine has a molecular weight of 422.53 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 26398887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).