2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C35H34N9O3+ — CID 149152912

About 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 149152912) has the molecular formula C35H34N9O3+ and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 149152912
• Molecular Formula: C35H34N9O3+
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.28
• IUPAC Name: 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#Cc3cnn(CCN4CCOCC4)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C35H33N9O3/c1-24(39-34(45)31-32(36)40-43-14-6-13-37-33(31)43)29-21-27-8-5-7-26(30(27)35(46)44(29)28-9-3-2-4-10-28)12-11-25-22-38-42(23-25)16-15-41-17-19-47-20-18-41/h2-10,13-14,21-24H,15-20H2,1H3,(H3,36,39,40,45)/p+1
• InChIKey: GOEUYGOCDHDVCL-UHFFFAOYSA-O
• XLogP: 2.45
• TPSA: 140.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 149152912) is 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#Cc3cnn(CCN4CCOCC4)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is GOEUYGOCDHDVCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H33N9O3/c1-24(39-34(45)31-32(36)40-43-14-6-13-37-33(31)43)29-21-27-8-5-7-26(30(27)35(46)44(29)28-9-3-2-4-10-28)12-11-25-22-38-42(23-25)16-15-41-17-19-47-20-18-41/h2-10,13-14,21-24H,15-20H2,1H3,(H3,36,39,40,45)/p+1.

What are the key properties of 2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[8-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 628.72 g/mol, XLogP of 2.45, 7 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-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 149152912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).