[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-aminoacetate

C28H26FN9O3 — CID 121362047

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-aminoacetate

[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-aminoacetate (PubChem CID 121362047) has the molecular formula C28H26FN9O3 and a molecular weight of 555.57 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-aminoacetate.

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-aminoacetate
• PubChem CID: 121362047
• Molecular Formula: C28H26FN9O3
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.21
• 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-aminoacetate
• SMILES: Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)CN)n2)cn1
• InChI: InChI=1S/C28H26FN9O3/c1-37-13-18(12-32-37)33-28-35-25(34-27(31)36-28)19-3-2-4-22(20(19)14-41-23(39)11-30)38-8-7-16-9-17(15-5-6-15)10-21(29)24(16)26(38)40/h2-4,7-10,12-13,15H,5-6,11,14,30H2,1H3,(H3,31,33,34,35,36)
• InChIKey: DQGSMEWVZSNDPI-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 168.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
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-aminoacetate?

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-aminoacetate (CID 121362047) 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-aminoacetate.

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-aminoacetate?

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-aminoacetate is Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)CN)n2)cn1.

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-aminoacetate?

The InChIKey is DQGSMEWVZSNDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O3/c1-37-13-18(12-32-37)33-28-35-25(34-27(31)36-28)19-3-2-4-22(20(19)14-41-23(39)11-30)38-8-7-16-9-17(15-5-6-15)10-21(29)24(16)26(38)40/h2-4,7-10,12-13,15H,5-6,11,14,30H2,1H3,(H3,31,33,34,35,36).

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-aminoacetate?

[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-aminoacetate has a molecular weight of 555.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 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-aminoacetate is sourced from PubChem (CID 121362047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).