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

C30H29FN6O4 — CID 46909191

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

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one (PubChem CID 46909191) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one
• PubChem CID: 46909191
• Molecular Formula: C30H29FN6O4
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.22
• IUPAC Name: 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one
• SMILES: CC(O)Cn1cc(Nc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)cn1
• InChI: InChI=1S/C30H29FN6O4/c1-17(39)13-36-14-21(12-32-36)33-28-30(41)35(2)15-25(34-28)22-4-3-5-26(23(22)16-38)37-9-8-19-10-20(18-6-7-18)11-24(31)27(19)29(37)40/h3-5,8-12,14-15,17-18,38-39H,6-7,13,16H2,1-2H3,(H,33,34)
• InChIKey: FQTLRFJBHLCNSX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 127.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one (CID 46909191) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one.

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

The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one is CC(O)Cn1cc(Nc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)cn1.

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

The InChIKey is FQTLRFJBHLCNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4/c1-17(39)13-36-14-21(12-32-36)33-28-30(41)35(2)15-25(34-28)22-4-3-5-26(23(22)16-38)37-9-8-19-10-20(18-6-7-18)11-24(31)27(19)29(37)40/h3-5,8-12,14-15,17-18,38-39H,6-7,13,16H2,1-2H3,(H,33,34).

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

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one has a molecular weight of 556.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 46909191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).