2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C34H34N6O3 — CID 123155903

About 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123155903) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123155903
• Molecular Formula: C34H34N6O3
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.27
• IUPAC Name: 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccnc2c(C(=O)NC(C)c3cc4cccc(C#CC5CC(C)OC(C)C5)c4c(=O)n3-c3ccccc3)c(N)nn12
• InChI: InChI=1S/C34H34N6O3/c1-20-15-16-36-32-30(31(35)38-40(20)32)33(41)37-23(4)28-19-26-10-8-9-25(14-13-24-17-21(2)43-22(3)18-24)29(26)34(42)39(28)27-11-6-5-7-12-27/h5-12,15-16,19,21-24H,17-18H2,1-4H3,(H2,35,38)(H,37,41)
• InChIKey: QSRMLKCSRBWLGA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123155903) is 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccnc2c(C(=O)NC(C)c3cc4cccc(C#CC5CC(C)OC(C)C5)c4c(=O)n3-c3ccccc3)c(N)nn12.

What is the InChIKey of 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QSRMLKCSRBWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O3/c1-20-15-16-36-32-30(31(35)38-40(20)32)33(41)37-23(4)28-19-26-10-8-9-25(14-13-24-17-21(2)43-22(3)18-24)29(26)34(42)39(28)27-11-6-5-7-12-27/h5-12,15-16,19,21-24H,17-18H2,1-4H3,(H2,35,38)(H,37,41).

What are the key properties of 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 574.69 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-(2,6-dimethyloxan-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123155903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).