[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate

C31H31FN8O5 — CID 121362208

About [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate

[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate (PubChem CID 121362208) has the molecular formula C31H31FN8O5 and a molecular weight of 614.64 g/mol. Its IUPAC name is [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate.

Molecular Properties

• Compound Name: [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate
• PubChem CID: 121362208
• Molecular Formula: C31H31FN8O5
• Molecular Weight: 614.64 g/mol
• Exact Mass: 614.24
• IUPAC Name: [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate
• SMILES: COCCOCC(=O)OCc1c(-c2nc(N)nc(Nc3cnn(C)c3)n2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
• InChI: InChI=1S/C31H31FN8O5/c1-39-15-21(14-34-39)35-31-37-28(36-30(33)38-31)22-4-3-5-25(23(22)16-45-26(41)17-44-11-10-43-2)40-9-8-19-12-20(18-6-7-18)13-24(32)27(19)29(40)42/h3-5,8-9,12-15,18H,6-7,10-11,16-17H2,1-2H3,(H3,33,35,36,37,38)
• InChIKey: ZSEXJTXINCFNEF-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate (CID 121362208) is [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate.

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

The canonical SMILES for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate is COCCOCC(=O)OCc1c(-c2nc(N)nc(Nc3cnn(C)c3)n2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O.

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

The InChIKey is ZSEXJTXINCFNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O5/c1-39-15-21(14-34-39)35-31-37-28(36-30(33)38-31)22-4-3-5-25(23(22)16-45-26(41)17-44-11-10-43-2)40-9-8-19-12-20(18-6-7-18)13-24(32)27(19)29(40)42/h3-5,8-9,12-15,18H,6-7,10-11,16-17H2,1-2H3,(H3,33,35,36,37,38).

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

[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate has a molecular weight of 614.64 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 121362208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).