2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H25N7O3S — CID 168899891

About 2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 168899891) has the molecular formula C32H25N7O3S and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-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-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 168899891
• Molecular Formula: C32H25N7O3S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.17
• IUPAC Name: 2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3nc4c(s3)COCC4)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H25N7O3S/c1-19(35-31(40)28-29(33)37-38-15-6-14-34-30(28)38)24-17-21-8-5-7-20(11-12-26-36-23-13-16-42-18-25(23)43-26)27(21)32(41)39(24)22-9-3-2-4-10-22/h2-10,14-15,17,19H,13,16,18H2,1H3,(H2,33,37)(H,35,40)
• InChIKey: JVNMWWXJEADHGD-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 129.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	4.04
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-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-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-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 168899891) is 2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-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-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-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-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3nc4c(s3)COCC4)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JVNMWWXJEADHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N7O3S/c1-19(35-31(40)28-29(33)37-38-15-6-14-34-30(28)38)24-17-21-8-5-7-20(11-12-26-36-23-13-16-42-18-25(23)43-26)27(21)32(41)39(24)22-9-3-2-4-10-22/h2-10,14-15,17,19H,13,16,18H2,1H3,(H2,33,37)(H,35,40).

What are the key properties of 2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[8-[2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 4.04, 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-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 168899891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).