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

C29H22N8O2S — CID 118004184

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

2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004184) has the molecular formula C29H22N8O2S and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004184
• Molecular Formula: C29H22N8O2S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.16
• IUPAC Name: 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nnc(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1
• InChI: InChI=1S/C29H22N8O2S/c1-17(32-28(38)25-26(30)35-36-15-7-14-31-27(25)36)22-16-20-9-6-8-19(12-13-23-34-33-18(2)40-23)24(20)29(39)37(22)21-10-4-3-5-11-21/h3-11,14-17H,1-2H3,(H2,30,35)(H,32,38)
• InChIKey: DIMRGDGRARPLDO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004184) is 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-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-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nnc(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1.

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

The InChIKey is DIMRGDGRARPLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O2S/c1-17(32-28(38)25-26(30)35-36-15-7-14-31-27(25)36)22-16-20-9-6-8-19(12-13-23-34-33-18(2)40-23)24(20)29(39)37(22)21-10-4-3-5-11-21/h3-11,14-17H,1-2H3,(H2,30,35)(H,32,38).

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

2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).