2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H27N8O+ — CID 140828147

About 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140828147) has the molecular formula C30H27N8O+ and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140828147
• Molecular Formula: C30H27N8O+
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1c(C#Cc2cccc3c2[N+](c2ccccc2)=C([C@H](C)NC(=O)c2c(N)nn4cccnc24)C3)cnn1C
• InChI: InChI=1S/C30H26N8O/c1-19(34-30(39)26-28(31)35-37-16-8-15-32-29(26)37)25-17-22-10-7-9-21(13-14-23-18-33-36(3)20(23)2)27(22)38(25)24-11-5-4-6-12-24/h4-12,15-16,18-19H,17H2,1-3H3,(H2-,31,34,35,39)/p+1/t19-/m0/s1
• InChIKey: FARADBCDFWUSIL-IBGZPJMESA-O
• XLogP: 3.40
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
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-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140828147) is 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1c(C#Cc2cccc3c2[N+](c2ccccc2)=C([C@H](C)NC(=O)c2c(N)nn4cccnc24)C3)cnn1C.

What is the InChIKey of 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FARADBCDFWUSIL-IBGZPJMESA-O. The full InChI is InChI=1S/C30H26N8O/c1-19(34-30(39)26-28(31)35-37-16-8-15-32-29(26)37)25-17-22-10-7-9-21(13-14-23-18-33-36(3)20(23)2)27(22)38(25)24-11-5-4-6-12-24/h4-12,15-16,18-19H,17H2,1-3H3,(H2-,31,34,35,39)/p+1/t19-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[7-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-phenyl-3H-indol-1-ium-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140828147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).