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

C34H33N10O3+ — CID 161043454

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

2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 161043454) has the molecular formula C34H33N10O3+ and a molecular weight of 629.71 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 161043454
• Molecular Formula: C34H33N10O3+
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.27
• IUPAC Name: 2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1nc2cccc(C#Cc3cnn(CCN4CCOCC4)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C34H32N10O3/c1-23(38-33(45)29-30(35)40-43-14-6-13-36-32(29)43)31-39-27-10-5-7-25(28(27)34(46)44(31)26-8-3-2-4-9-26)12-11-24-21-37-42(22-24)16-15-41-17-19-47-20-18-41/h2-10,13-14,21-23H,15-20H2,1H3,(H3,35,38,40,45)/p+1
• InChIKey: NRUJOCFTFRVONA-UHFFFAOYSA-O
• XLogP: 1.85
• TPSA: 153.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 161043454) is 2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1nc2cccc(C#Cc3cnn(CCN4CCOCC4)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is NRUJOCFTFRVONA-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H32N10O3/c1-23(38-33(45)29-30(35)40-43-14-6-13-36-32(29)43)31-39-27-10-5-7-25(28(27)34(46)44(31)26-8-3-2-4-9-26)12-11-24-21-37-42(22-24)16-15-41-17-19-47-20-18-41/h2-10,13-14,21-23H,15-20H2,1H3,(H3,35,38,40,45)/p+1.

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

2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 629.71 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 161043454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).