[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-(dimethylamino)acetate

C30H30FN9O3 — CID 121362079

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-(dimethylamino)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-(dimethylamino)acetate (PubChem CID 121362079) has the molecular formula C30H30FN9O3 and a molecular weight of 583.63 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-(dimethylamino)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-(dimethylamino)acetate
• PubChem CID: 121362079
• Molecular Formula: C30H30FN9O3
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.25
• 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-(dimethylamino)acetate
• SMILES: CN(C)CC(=O)OCc1c(-c2nc(N)nc(Nc3cnn(C)c3)n2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
• InChI: InChI=1S/C30H30FN9O3/c1-38(2)15-25(41)43-16-22-21(27-35-29(32)37-30(36-27)34-20-13-33-39(3)14-20)5-4-6-24(22)40-10-9-18-11-19(17-7-8-17)12-23(31)26(18)28(40)42/h4-6,9-14,17H,7-8,15-16H2,1-3H3,(H3,32,34,35,36,37)
• InChIKey: UKEZJJPIGGONES-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 146.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(dimethylamino)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-(dimethylamino)acetate (CID 121362079) 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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)acetate is CN(C)CC(=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-(dimethylamino)acetate?

The InChIKey is UKEZJJPIGGONES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O3/c1-38(2)15-25(41)43-16-22-21(27-35-29(32)37-30(36-27)34-20-13-33-39(3)14-20)5-4-6-24(22)40-10-9-18-11-19(17-7-8-17)12-23(31)26(18)28(40)42/h4-6,9-14,17H,7-8,15-16H2,1-3H3,(H3,32,34,35,36,37).

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-(dimethylamino)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-(dimethylamino)acetate has a molecular weight of 583.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-(dimethylamino)acetate is sourced from PubChem (CID 121362079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).