2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C₃₁H₃₂N₆O₄ — CID 144927086

About 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 144927086) has the molecular formula C₃₁H₃₂N₆O₄ and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 144927086
• Molecular Formula: C₃₁H₃₂N₆O₄
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCOC(C#Cc1cccc2cc(C(C)NC(=O)c3c(N)nn4c3NCC=C4)n(-c3ccccc3)c(=O)c12)OCC
• InChI: InChI=1S/C31H32N6O4/c1-4-40-25(41-5-2)16-15-21-11-9-12-22-19-24(37(31(39)26(21)22)23-13-7-6-8-14-23)20(3)34-30(38)27-28(32)35-36-18-10-17-33-29(27)36/h6-14,18-20,25,33H,4-5,17H2,1-3H3,(H2,32,35)(H,34,38)
• InChIKey: JGRMNFFWGCIIEA-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 144927086) is 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOC(C#Cc1cccc2cc(C(C)NC(=O)c3c(N)nn4c3NCC=C4)n(-c3ccccc3)c(=O)c12)OCC.

What is the InChIKey of 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JGRMNFFWGCIIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-4-40-25(41-5-2)16-15-21-11-9-12-22-19-24(37(31(39)26(21)22)23-13-7-6-8-14-23)20(3)34-30(38)27-28(32)35-36-18-10-17-33-29(27)36/h6-14,18-20,25,33H,4-5,17H2,1-3H3,(H2,32,35)(H,34,38).

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

2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 552.64 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 144927086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144927086 — identifiers, structure, computed properties (public domain)

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