[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C33H32FN7O5 — CID 157079338

About [2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 157079338) has the molecular formula C33H32FN7O5 and a molecular weight of 625.66 g/mol. Its IUPAC name is [2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

• Compound Name: [2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• PubChem CID: 157079338
• Molecular Formula: C33H32FN7O5
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.24
• IUPAC Name: [2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• SMILES: Cn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)[C@@H]3COC(C)(C)O3)n2)cn1
• InChI: InChI=1S/C33H32FN7O5/c1-33(2)45-17-26(46-33)31(43)44-16-23-22(29-37-27(38-32(35)39-29)11-18-14-36-40(3)15-18)5-4-6-25(23)41-10-9-20-12-21(19-7-8-19)13-24(34)28(20)30(41)42/h4-6,9-10,12-15,19,26H,7-8,11,16-17H2,1-3H3,(H2,35,37,38,39)/t26-/m0/s1
• InChIKey: ADIPFFQFNJXNEX-SANMLTNESA-N
• XLogP: 3.96
• TPSA: 149.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 157079338) is [2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

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

The canonical SMILES for [2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is Cn1cc(Cc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)[C@@H]3COC(C)(C)O3)n2)cn1.

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

The InChIKey is ADIPFFQFNJXNEX-SANMLTNESA-N. The full InChI is InChI=1S/C33H32FN7O5/c1-33(2)45-17-26(46-33)31(43)44-16-23-22(29-37-27(38-32(35)39-29)11-18-14-36-40(3)15-18)5-4-6-25(23)41-10-9-20-12-21(19-7-8-19)13-24(34)28(20)30(41)42/h4-6,9-10,12-15,19,26H,7-8,11,16-17H2,1-3H3,(H2,35,37,38,39)/t26-/m0/s1.

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

[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 625.66 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 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)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 157079338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).