6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one

C24H23F2N5O2 — CID 166092287

IUPAC6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
SMILESCCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1OC
InChIInChI=1S/C24H23F2N5O2/c1-4-31(2)12-15-9-13(6-8-19(15)33-3)20-22(26)30-23(27)21(29-20)14-5-7-16-17(10-14)18(25)11-28-24(16)32/h5-11H,4,12H2,1-3H3,(H2,27,30)(H,28,32)
InChIKeyYTTFVOGYVJZJCZ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.97
Rot. Bonds6

About 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one

6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one (PubChem CID 166092287) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
PubChem CID166092287
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
SMILESCCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1OC
InChIInChI=1S/C24H23F2N5O2/c1-4-31(2)12-15-9-13(6-8-19(15)33-3)20-22(26)30-23(27)21(29-20)14-5-7-16-17(10-14)18(25)11-28-24(16)32/h5-11H,4,12H2,1-3H3,(H2,27,30)(H,28,32)
InChIKeyYTTFVOGYVJZJCZ-UHFFFAOYSA-N
XLogP3.97
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one (CID 166092287) is 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one is CCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1OC.
What is the InChIKey of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The InChIKey is YTTFVOGYVJZJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-4-31(2)12-15-9-13(6-8-19(15)33-3)20-22(26)30-23(27)21(29-20)14-5-7-16-17(10-14)18(25)11-28-24(16)32/h5-11H,4,12H2,1-3H3,(H2,27,30)(H,28,32).
What are the key properties of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 451.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).