4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile

C30H26FN7O2 — CID 159418434

About 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile (PubChem CID 159418434) has the molecular formula C30H26FN7O2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile
• PubChem CID: 159418434
• Molecular Formula: C30H26FN7O2
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.21
• IUPAC Name: 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile
• SMILES: CCn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
• InChI: InChI=1S/C30H26FN7O2/c1-2-37-15-17(10-21(37)14-32)11-26-34-28(36-30(33)35-26)22-4-3-5-25(23(22)16-39)38-9-8-19-12-20(18-6-7-18)13-24(31)27(19)29(38)40/h3-5,8-10,12-13,15,18,39H,2,6-7,11,16H2,1H3,(H2,33,34,35,36)
• InChIKey: LPLPMMSHRUHHCN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile?

The IUPAC name of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile (CID 159418434) is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile.

What is the SMILES notation for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile?

The canonical SMILES for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile is CCn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N.

What is the InChIKey of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile?

The InChIKey is LPLPMMSHRUHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O2/c1-2-37-15-17(10-21(37)14-32)11-26-34-28(36-30(33)35-26)22-4-3-5-25(23(22)16-39)38-9-8-19-12-20(18-6-7-18)13-24(31)27(19)29(38)40/h3-5,8-10,12-13,15,18,39H,2,6-7,11,16H2,1H3,(H2,33,34,35,36).

What are the key properties of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile?

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile has a molecular weight of 535.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile is sourced from PubChem (CID 159418434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).