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

C32H31FN8O4 — CID 121362179

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

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile (PubChem CID 121362179) has the molecular formula C32H31FN8O4 and a molecular weight of 610.65 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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile
• PubChem CID: 121362179
• Molecular Formula: C32H31FN8O4
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.25
• IUPAC Name: 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile
• SMILES: COCCOCCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
• InChI: InChI=1S/C32H31FN8O4/c1-44-11-12-45-10-9-40-17-22(15-23(40)16-34)36-32-38-29(37-31(35)39-32)24-3-2-4-27(25(24)18-42)41-8-7-20-13-21(19-5-6-19)14-26(33)28(20)30(41)43/h2-4,7-8,13-15,17,19,42H,5-6,9-12,18H2,1H3,(H3,35,36,37,38,39)
• InChIKey: VRIGYNRAPSGJJL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 166.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile (CID 121362179) is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile is COCCOCCn1cc(Nc2nc(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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile?

The InChIKey is VRIGYNRAPSGJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O4/c1-44-11-12-45-10-9-40-17-22(15-23(40)16-34)36-32-38-29(37-31(35)39-32)24-3-2-4-27(25(24)18-42)41-8-7-20-13-21(19-5-6-19)14-26(33)28(20)30(41)43/h2-4,7-8,13-15,17,19,42H,5-6,9-12,18H2,1H3,(H3,35,36,37,38,39).

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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile?

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile has a molecular weight of 610.65 g/mol, XLogP of 4.01, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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]amino]-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 121362179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).