2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H28N8O2 — CID 131966129

About 2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 131966129) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 131966129
• Molecular Formula: C30H28N8O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2c1N=CCC2)c1cc2cccc(/C=C/c3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H28N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-6,8-14,16-19H,7,15H2,1-2H3,(H2,31,35)(H,34,39)/b13-12+
• InChIKey: YOFQEKHWULJIMR-OUKQBFOZSA-N
• XLogP: 4.27
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 131966129) is 2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2c1N=CCC2)c1cc2cccc(/C=C/c3cnn(C)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is YOFQEKHWULJIMR-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-6,8-14,16-19H,7,15H2,1-2H3,(H2,31,35)(H,34,39)/b13-12+.

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

2-amino-N-[1-[8-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 4.27, 6 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-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 131966129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).