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

C25H26FN5O2 — CID 166092403

IUPAC6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(C)c4c3)c(N)nc2F)ccc1OC
InChIInChI=1S/C25H26FN5O2/c1-5-31(3)13-17-10-15(7-9-20(17)33-4)21-23(26)30-24(27)22(29-21)16-6-8-18-19(11-16)14(2)12-28-25(18)32/h6-12H,5,13H2,1-4H3,(H2,27,30)(H,28,32)
InChIKeyYMLZFJKFFWRULO-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.14
Rot. Bonds6

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

6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 166092403) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
PubChem CID166092403
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(C)c4c3)c(N)nc2F)ccc1OC
InChIInChI=1S/C25H26FN5O2/c1-5-31(3)13-17-10-15(7-9-20(17)33-4)21-23(26)30-24(27)22(29-21)16-6-8-18-19(11-16)14(2)12-28-25(18)32/h6-12H,5,13H2,1-4H3,(H2,27,30)(H,28,32)
InChIKeyYMLZFJKFFWRULO-UHFFFAOYSA-N
XLogP4.14
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.14
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-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (CID 166092403) is 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-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-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is CCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(C)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-methyl-2H-isoquinolin-1-one?
The InChIKey is YMLZFJKFFWRULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-5-31(3)13-17-10-15(7-9-20(17)33-4)21-23(26)30-24(27)22(29-21)16-6-8-18-19(11-16)14(2)12-28-25(18)32/h6-12H,5,13H2,1-4H3,(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-methyl-2H-isoquinolin-1-one?
6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 447.51 g/mol, XLogP of 4.14, 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-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).