2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C26H26N9O2+ — CID 146969449

About 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 146969449) has the molecular formula C26H26N9O2+ and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 146969449
• Molecular Formula: C26H26N9O2+
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.22
• IUPAC Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-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(C)c3)c2c(=O)n1C(C)C
• InChI: InChI=1S/C26H25N9O2/c1-15(2)35-23(16(3)30-25(36)21-22(27)32-34-12-6-11-28-24(21)34)31-19-8-5-7-18(20(19)26(35)37)10-9-17-13-29-33(4)14-17/h5-8,11-16H,1-4H3,(H3,27,30,32,36)/p+1
• InChIKey: YKDHRGZFXLFQMI-UHFFFAOYSA-O
• XLogP: 1.65
• TPSA: 140.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 146969449) is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-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-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-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(C)c3)c2c(=O)n1C(C)C.

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

The InChIKey is YKDHRGZFXLFQMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N9O2/c1-15(2)35-23(16(3)30-25(36)21-22(27)32-34-12-6-11-28-24(21)34)31-19-8-5-7-18(20(19)26(35)37)10-9-17-13-29-33(4)14-17/h5-8,11-16H,1-4H3,(H3,27,30,32,36)/p+1.

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

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 146969449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).