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

C26H28FN5O2 — CID 166092227

IUPAC6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(C)c4c3)c(N)nc2F)cc(C)c1OC
InChIInChI=1S/C26H28FN5O2/c1-6-32(4)13-18-10-17(9-14(2)23(18)34-5)21-24(27)31-25(28)22(30-21)16-7-8-19-20(11-16)15(3)12-29-26(19)33/h7-12H,6,13H2,1-5H3,(H2,28,31)(H,29,33)
InChIKeyNEICKDSFHHIUGL-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.45
Rot. Bonds6

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

6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 166092227) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
PubChem CID166092227
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(C)c4c3)c(N)nc2F)cc(C)c1OC
InChIInChI=1S/C26H28FN5O2/c1-6-32(4)13-18-10-17(9-14(2)23(18)34-5)21-24(27)31-25(28)22(30-21)16-7-8-19-20(11-16)15(3)12-29-26(19)33/h7-12H,6,13H2,1-5H3,(H2,28,31)(H,29,33)
InChIKeyNEICKDSFHHIUGL-UHFFFAOYSA-N
XLogP4.45
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.45
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-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (CID 166092227) is 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-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-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is CCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(C)c4c3)c(N)nc2F)cc(C)c1OC.
What is the InChIKey of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The InChIKey is NEICKDSFHHIUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-6-32(4)13-18-10-17(9-14(2)23(18)34-5)21-24(27)31-25(28)22(30-21)16-7-8-19-20(11-16)15(3)12-29-26(19)33/h7-12H,6,13H2,1-5H3,(H2,28,31)(H,29,33).
What are the key properties of 6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 461.54 g/mol, XLogP of 4.45, 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-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).