2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H26N8O2 — CID 168899789

About 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 168899789) has the molecular formula C32H26N8O2 and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 168899789
• Molecular Formula: C32H26N8O2
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.22
• IUPAC Name: 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn4c3CCC4)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H26N8O2/c1-20(36-31(41)28-29(33)37-39-17-7-15-34-30(28)39)26-18-22-9-5-8-21(13-14-23-19-35-38-16-6-12-25(23)38)27(22)32(42)40(26)24-10-3-2-4-11-24/h2-5,7-11,15,17-20H,6,12,16H2,1H3,(H2,33,37)(H,36,41)/t20-/m0/s1
• InChIKey: NMJIUFGCSWWJIQ-FQEVSTJZSA-N
• XLogP: 3.65
• 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	554.61
LogP ≤ 5	3.65
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-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 168899789) is 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn4c3CCC4)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NMJIUFGCSWWJIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H26N8O2/c1-20(36-31(41)28-29(33)37-39-17-7-15-34-30(28)39)26-18-22-9-5-8-21(13-14-23-19-35-38-16-6-12-25(23)38)27(22)32(42)40(26)24-10-3-2-4-11-24/h2-5,7-11,15,17-20H,6,12,16H2,1H3,(H2,33,37)(H,36,41)/t20-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 554.61 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[8-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 168899789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).