2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H28N10O2 — CID 118003857

About 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003857) has the molecular formula C30H28N10O2 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003857
• Molecular Formula: C30H28N10O2
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.24
• IUPAC Name: 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1c(C#Cc2cccc3cc([C@@H](C)NC(=O)c4c(N)nn5cccnc45)n(CCc4cnc[nH]4)c(=O)c23)cnn1C
• InChI: InChI=1S/C30H28N10O2/c1-18(36-29(41)26-27(31)37-40-12-5-11-33-28(26)40)24-14-21-7-4-6-20(8-9-22-15-35-38(3)19(22)2)25(21)30(42)39(24)13-10-23-16-32-17-34-23/h4-7,11-12,14-18H,10,13H2,1-3H3,(H2,31,37)(H,32,34)(H,36,41)/t18-/m1/s1
• InChIKey: AHTCZJSHILCCES-GOSISDBHSA-N
• XLogP: 2.52
• TPSA: 153.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
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-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003857) is 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1c(C#Cc2cccc3cc([C@@H](C)NC(=O)c4c(N)nn5cccnc45)n(CCc4cnc[nH]4)c(=O)c23)cnn1C.

What is the InChIKey of 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AHTCZJSHILCCES-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28N10O2/c1-18(36-29(41)26-27(31)37-40-12-5-11-33-28(26)40)24-14-21-7-4-6-20(8-9-22-15-35-38(3)19(22)2)25(21)30(42)39(24)13-10-23-16-32-17-34-23/h4-7,11-12,14-18H,10,13H2,1-3H3,(H2,31,37)(H,32,34)(H,36,41)/t18-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).