2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one

C29H29FN6O4 — CID 46909190

About 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one

2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one (PubChem CID 46909190) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one
• PubChem CID: 46909190
• Molecular Formula: C29H29FN6O4
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one
• SMILES: CCn1cc(Nc2nc(-c3cccc(-n4ccc5cc(C(C)(C)O)cc(F)c5c4=O)c3CO)cn(C)c2=O)cn1
• InChI: InChI=1S/C29H29FN6O4/c1-5-35-14-19(13-31-35)32-26-28(39)34(4)15-23(33-26)20-7-6-8-24(21(20)16-37)36-10-9-17-11-18(29(2,3)40)12-22(30)25(17)27(36)38/h6-15,37,40H,5,16H2,1-4H3,(H,32,33)
• InChIKey: YWISXUVHVICTNM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 127.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one?

The IUPAC name of 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one (CID 46909190) is 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one.

What is the SMILES notation for 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one?

The canonical SMILES for 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one is CCn1cc(Nc2nc(-c3cccc(-n4ccc5cc(C(C)(C)O)cc(F)c5c4=O)c3CO)cn(C)c2=O)cn1.

What is the InChIKey of 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one?

The InChIKey is YWISXUVHVICTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O4/c1-5-35-14-19(13-31-35)32-26-28(39)34(4)15-23(33-26)20-7-6-8-24(21(20)16-37)36-10-9-17-11-18(29(2,3)40)12-22(30)25(17)27(36)38/h6-15,37,40H,5,16H2,1-4H3,(H,32,33).

What are the key properties of 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one?

2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one has a molecular weight of 544.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 46909190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).