benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

C35H27FN6O3 — CID 146418873

About benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (PubChem CID 146418873) has the molecular formula C35H27FN6O3 and a molecular weight of 598.64 g/mol. Its IUPAC name is benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 146418873
• Molecular Formula: C35H27FN6O3
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.21
• IUPAC Name: benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• SMILES: Cc1cccc2cc(Cn3nc(C#CC4CC4)c4c(NC(=O)OCc5ccccc5)ncnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C35H27FN6O3/c1-22-8-7-11-25-18-26(42(34(43)30(22)25)29-13-6-5-12-27(29)36)19-41-33-31(28(40-41)17-16-23-14-15-23)32(37-21-38-33)39-35(44)45-20-24-9-3-2-4-10-24/h2-13,18,21,23H,14-15,19-20H2,1H3,(H,37,38,39,44)
• InChIKey: VMEIKYLPKWXQFV-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (CID 146418873) is benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The canonical SMILES for benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is Cc1cccc2cc(Cn3nc(C#CC4CC4)c4c(NC(=O)OCc5ccccc5)ncnc43)n(-c3ccccc3F)c(=O)c12.

What is the InChIKey of benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The InChIKey is VMEIKYLPKWXQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN6O3/c1-22-8-7-11-25-18-26(42(34(43)30(22)25)29-13-6-5-12-27(29)36)19-41-33-31(28(40-41)17-16-23-14-15-23)32(37-21-38-33)39-35(44)45-20-24-9-3-2-4-10-24/h2-13,18,21,23H,14-15,19-20H2,1H3,(H,37,38,39,44).

What are the key properties of benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 598.64 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(2-cyclopropylethynyl)-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 146418873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).