N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H24N8O3S — CID 123758305

About N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123758305) has the molecular formula C29H24N8O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123758305
• Molecular Formula: C29H24N8O3S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.17
• IUPAC Name: N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(=O)Nc1ncc(-c2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1
• InChI: InChI=1S/C29H24N8O3S/c1-16(33-27(39)24-25(30)35-36-13-7-12-31-26(24)36)21-14-18-8-6-11-20(22-15-32-29(41-22)34-17(2)38)23(18)28(40)37(21)19-9-4-3-5-10-19/h3-16H,1-2H3,(H2,30,35)(H,33,39)(H,32,34,38)
• InChIKey: RQURBODHLAGNOQ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 149.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123758305) is N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)Nc1ncc(-c2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1.

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

The InChIKey is RQURBODHLAGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O3S/c1-16(33-27(39)24-25(30)35-36-13-7-12-31-26(24)36)21-14-18-8-6-11-20(22-15-32-29(41-22)34-17(2)38)23(18)28(40)37(21)19-9-4-3-5-10-19/h3-16H,1-2H3,(H2,30,35)(H,33,39)(H,32,34,38).

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

N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123758305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).