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

C32H28N8O2 — CID 123611559

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

2-amino-N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123611559) has the molecular formula C32H28N8O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(1,5-dimethylpyrazol-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-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123611559
• Molecular Formula: C32H28N8O2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-amino-N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1c(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5c(C)ccnc45)n(-c4ccccc4)c(=O)c23)cnn1C
• InChI: InChI=1S/C32H28N8O2/c1-19-15-16-34-30-28(29(33)37-40(19)30)31(41)36-20(2)26-17-23-10-8-9-22(13-14-24-18-35-38(4)21(24)3)27(23)32(42)39(26)25-11-6-5-7-12-25/h5-12,15-18,20H,1-4H3,(H2,33,37)(H,36,41)
• InChIKey: ZLLVFWQCJJFZMJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 125.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1,5-dimethylpyrazol-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-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123611559) is 2-amino-N-[1-[8-[2-(1,5-dimethylpyrazol-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-(1,5-dimethylpyrazol-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-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1c(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5c(C)ccnc45)n(-c4ccccc4)c(=O)c23)cnn1C.

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

The InChIKey is ZLLVFWQCJJFZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O2/c1-19-15-16-34-30-28(29(33)37-40(19)30)31(41)36-20(2)26-17-23-10-8-9-22(13-14-24-18-35-38(4)21(24)3)27(23)32(42)39(26)25-11-6-5-7-12-25/h5-12,15-18,20H,1-4H3,(H2,33,37)(H,36,41).

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

2-amino-N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123611559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).