2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide

C31H29N7O3 — CID 144824934

About 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide (PubChem CID 144824934) has the molecular formula C31H29N7O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide
• PubChem CID: 144824934
• Molecular Formula: C31H29N7O3
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.23
• IUPAC Name: 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide
• SMILES: C=CC(=O)NCCC#Cc1cccc2cc(CC)n(-c3ccccc3)c(=O)c12.NC(=O)c1c(N)nn2cccnc12
• InChI: InChI=1S/C24H22N2O2.C7H7N5O/c1-3-20-17-19-13-10-12-18(11-8-9-16-25-22(27)4-2)23(19)24(28)26(20)21-14-6-5-7-15-21;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-7,10,12-15,17H,2-3,9,16H2,1H3,(H,25,27);1-3H,(H2,8,11)(H2,9,13)
• InChIKey: RACSTOBJYYHMFH-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide?

The IUPAC name of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide (CID 144824934) is 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide.

What is the SMILES notation for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide?

The canonical SMILES for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide is C=CC(=O)NCCC#Cc1cccc2cc(CC)n(-c3ccccc3)c(=O)c12.NC(=O)c1c(N)nn2cccnc12.

What is the InChIKey of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide?

The InChIKey is RACSTOBJYYHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2.C7H7N5O/c1-3-20-17-19-13-10-12-18(11-8-9-16-25-22(27)4-2)23(19)24(28)26(20)21-14-6-5-7-15-21;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-7,10,12-15,17H,2-3,9,16H2,1H3,(H,25,27);1-3H,(H2,8,11)(H2,9,13).

What are the key properties of 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide?

2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide has a molecular weight of 547.62 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide is sourced from PubChem (CID 144824934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).