2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H30N8O2 — CID 123798062

About 2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123798062) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123798062
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H30N8O2/c1-19(32-28(38)25-26(30)33-36-13-7-12-31-27(25)36)23-18-20-8-6-11-22(35-16-14-34(2)15-17-35)24(20)29(39)37(23)21-9-4-3-5-10-21/h3-13,18-19H,14-17H2,1-2H3,(H2,30,33)(H,32,38)
• InChIKey: IJUVOYZZMCMSIY-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 113.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123798062) is 2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is IJUVOYZZMCMSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-19(32-28(38)25-26(30)33-36-13-7-12-31-27(25)36)23-18-20-8-6-11-22(35-16-14-34(2)15-17-35)24(20)29(39)37(23)21-9-4-3-5-10-21/h3-13,18-19H,14-17H2,1-2H3,(H2,30,33)(H,32,38).

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

2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 2.86, 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-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123798062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).