2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one

C32H34N8O2 — CID 144824595

About 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one (PubChem CID 144824595) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one
• PubChem CID: 144824595
• Molecular Formula: C32H34N8O2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one
• SMILES: CCc1cc2cccc(C#CCN3CCN(C)CC3)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
• InChI: InChI=1S/C25H27N3O.C7H7N5O/c1-3-22-19-21-10-7-9-20(11-8-14-27-17-15-26(2)16-18-27)24(21)25(29)28(22)23-12-5-4-6-13-23;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-7,9-10,12-13,19H,3,14-18H2,1-2H3;1-3H,(H2,8,11)(H2,9,13)
• InChIKey: DOHQBIZHOZGLJS-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 127.78 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	562.68
LogP ≤ 5	2.56
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-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one?

The IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one (CID 144824595) is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one.

What is the SMILES notation for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one?

The canonical SMILES for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one is CCc1cc2cccc(C#CCN3CCN(C)CC3)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12.

What is the InChIKey of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one?

The InChIKey is DOHQBIZHOZGLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O.C7H7N5O/c1-3-22-19-21-10-7-9-20(11-8-14-27-17-15-26(2)16-18-27)24(21)25(29)28(22)23-12-5-4-6-13-23;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-7,9-10,12-13,19H,3,14-18H2,1-2H3;1-3H,(H2,8,11)(H2,9,13).

What are the key properties of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one?

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one has a molecular weight of 562.68 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).