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

C28H24N6O2S — CID 123253992

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

2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123253992) has the molecular formula C28H24N6O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123253992
• Molecular Formula: C28H24N6O2S
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C3=CCCS3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H24N6O2S/c1-17(31-27(35)24-25(29)32-33-14-7-13-30-26(24)33)21-16-18-8-5-11-20(22-12-6-15-37-22)23(18)28(36)34(21)19-9-3-2-4-10-19/h2-5,7-14,16-17H,6,15H2,1H3,(H2,29,32)(H,31,35)
• InChIKey: AAFKJZPCIDMPEE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 107.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123253992) is 2-amino-N-[1-[8-(2,3-dihydrothiophen-5-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-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C3=CCCS3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is AAFKJZPCIDMPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2S/c1-17(31-27(35)24-25(29)32-33-14-7-13-30-26(24)33)21-16-18-8-5-11-20(22-12-6-15-37-22)23(18)28(36)34(21)19-9-3-2-4-10-19/h2-5,7-14,16-17H,6,15H2,1H3,(H2,29,32)(H,31,35).

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

2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123253992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).