2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H24N9O+ — CID 140828174

About 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140828174) has the molecular formula C28H24N9O+ and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140828174
• Molecular Formula: C28H24N9O+
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.21
• IUPAC Name: 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1[nH]c2cccc(C#Cc3cnn(C)c3)c2[n+]1-c1ccccc1
• InChI: InChI=1S/C28H23N9O/c1-18(32-28(38)23-25(29)34-36-15-7-14-30-27(23)36)26-33-22-11-6-8-20(13-12-19-16-31-35(2)17-19)24(22)37(26)21-9-4-3-5-10-21/h3-11,14-18H,1-2H3,(H3,29,32,34,38)/p+1
• InChIKey: QKOOFTQZLWODCX-UHFFFAOYSA-O
• XLogP: 2.69
• TPSA: 122.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140828174) is 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1[nH]c2cccc(C#Cc3cnn(C)c3)c2[n+]1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QKOOFTQZLWODCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23N9O/c1-18(32-28(38)23-25(29)34-36-15-7-14-30-27(23)36)26-33-22-11-6-8-20(13-12-19-16-31-35(2)17-19)24(22)37(26)21-9-4-3-5-10-21/h3-11,14-18H,1-2H3,(H3,29,32,34,38)/p+1.

What are the key properties of 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1H-benzimidazol-3-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140828174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).