2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C50H41N13O6 — CID 172935779

About 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172935779) has the molecular formula C50H41N13O6 and a molecular weight of 919.96 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172935779
• Molecular Formula: C50H41N13O6
• Molecular Weight: 919.96 g/mol
• Exact Mass: 919.33
• IUPAC Name: 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-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=N\O)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C=O)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H21N7O3.C25H20N6O3/c1-15(29-24(33)21-22(26)30-31-12-6-11-27-23(21)31)19-13-16-7-5-8-17(14-28-35)20(16)25(34)32(19)18-9-3-2-4-10-18;1-15(28-24(33)21-22(26)29-30-12-6-11-27-23(21)30)19-13-16-7-5-8-17(14-32)20(16)25(34)31(19)18-9-3-2-4-10-18/h2-15,35H,1H3,(H2,26,30)(H,29,33);2-15H,1H3,(H2,26,29)(H,28,33)/b28-14-;/t2*15-/m00/s1
• InChIKey: OSMUZRPNTYDPMZ-BEGBZBHNSA-N
• XLogP: 5.83
• TPSA: 264.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.96
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172935779) is 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-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-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-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=N\O)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C=O)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OSMUZRPNTYDPMZ-BEGBZBHNSA-N. The full InChI is InChI=1S/C25H21N7O3.C25H20N6O3/c1-15(29-24(33)21-22(26)30-31-12-6-11-27-23(21)31)19-13-16-7-5-8-17(14-28-35)20(16)25(34)32(19)18-9-3-2-4-10-18;1-15(28-24(33)21-22(26)29-30-12-6-11-27-23(21)30)19-13-16-7-5-8-17(14-32)20(16)25(34)31(19)18-9-3-2-4-10-18/h2-15,35H,1H3,(H2,26,30)(H,29,33);2-15H,1H3,(H2,26,29)(H,28,33)/b28-14-;/t2*15-/m00/s1.

What are the key properties of 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 919.96 g/mol, XLogP of 5.83, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-(8-formyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(Z)-hydroxyiminomethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172935779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).