2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H30N8O2 — CID 118004135

About 2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004135) has the molecular formula C33H30N8O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004135
• Molecular Formula: C33H30N8O2
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)c1ccn2nc(N)c(C(=O)NC(C)c3cc4cccc(C#Cc5cnn(C)c5)c4c(=O)n3-c3ccccc3)c2n1
• InChI: InChI=1S/C33H30N8O2/c1-20(2)26-15-16-40-31(37-26)29(30(34)38-40)32(42)36-21(3)27-17-24-10-8-9-23(14-13-22-18-35-39(4)19-22)28(24)33(43)41(27)25-11-6-5-7-12-25/h5-12,15-21H,1-4H3,(H2,34,38)(H,36,42)
• InChIKey: WSTBPWTZUFXYQG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 125.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	4.36
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-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004135) is 2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)c1ccn2nc(N)c(C(=O)NC(C)c3cc4cccc(C#Cc5cnn(C)c5)c4c(=O)n3-c3ccccc3)c2n1.

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

The InChIKey is WSTBPWTZUFXYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O2/c1-20(2)26-15-16-40-31(37-26)29(30(34)38-40)32(42)36-21(3)27-17-24-10-8-9-23(14-13-22-18-35-39(4)19-22)28(24)33(43)41(27)25-11-6-5-7-12-25/h5-12,15-21H,1-4H3,(H2,34,38)(H,36,42).

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

2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 570.66 g/mol, XLogP of 4.36, 5 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-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).