1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one

C30H35F3N6O3S — CID 176707583

IUPAC1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one
SMILESCc1ncc(N2CCN(C)CC2)n(C)c1=O.Cn1ccc2c(C(CF)Nc3ccc(F)cc3S(C)=O)cc(F)cc2c1=O
InChIInChI=1S/C19H17F3N2O2S.C11H18N4O/c1-24-6-5-13-14(7-12(22)8-15(13)19(24)25)17(10-20)23-16-4-3-11(21)9-18(16)27(2)26;1-9-11(16)14(3)10(8-12-9)15-6-4-13(2)5-7-15/h3-9,17,23H,10H2,1-2H3;8H,4-7H2,1-3H3
InChIKeyZQIMFYQXIQYKNH-UHFFFAOYSA-N
MW616.71 g/mol
LogP3.52
Rot. Bonds6

About 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one

1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one (PubChem CID 176707583) has the molecular formula C30H35F3N6O3S and a molecular weight of 616.71 g/mol. Its IUPAC name is 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one
PubChem CID176707583
Molecular FormulaC30H35F3N6O3S
Molecular Weight616.71 g/mol
Exact Mass616.24
IUPAC Name1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one
SMILESCc1ncc(N2CCN(C)CC2)n(C)c1=O.Cn1ccc2c(C(CF)Nc3ccc(F)cc3S(C)=O)cc(F)cc2c1=O
InChIInChI=1S/C19H17F3N2O2S.C11H18N4O/c1-24-6-5-13-14(7-12(22)8-15(13)19(24)25)17(10-20)23-16-4-3-11(21)9-18(16)27(2)26;1-9-11(16)14(3)10(8-12-9)15-6-4-13(2)5-7-15/h3-9,17,23H,10H2,1-2H3;8H,4-7H2,1-3H3
InChIKeyZQIMFYQXIQYKNH-UHFFFAOYSA-N
XLogP3.52
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.71
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one?
The IUPAC name of 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one (CID 176707583) is 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one is Cc1ncc(N2CCN(C)CC2)n(C)c1=O.Cn1ccc2c(C(CF)Nc3ccc(F)cc3S(C)=O)cc(F)cc2c1=O.
What is the InChIKey of 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one?
The InChIKey is ZQIMFYQXIQYKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S.C11H18N4O/c1-24-6-5-13-14(7-12(22)8-15(13)19(24)25)17(10-20)23-16-4-3-11(21)9-18(16)27(2)26;1-9-11(16)14(3)10(8-12-9)15-6-4-13(2)5-7-15/h3-9,17,23H,10H2,1-2H3;8H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one?
1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one has a molecular weight of 616.71 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 176707583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).