4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide

C28H29N8O2+ — CID 89387449

About 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 89387449) has the molecular formula C28H29N8O2+ and a molecular weight of 509.59 g/mol. Its IUPAC name is 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 89387449
• Molecular Formula: C28H29N8O2+
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.24
• IUPAC Name: 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
• SMILES: CC(C)(C#N)C(=O)N1CCCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4ccccn4)cc3)=N2)C1
• InChI: InChI=1S/C28H28N8O2/c1-28(2,18-29)27(38)35-14-5-6-21(17-35)24-22-16-31-13-15-36(22,30)25(34-24)19-8-10-20(11-9-19)26(37)33-23-7-3-4-12-32-23/h3-4,7-13,15-16,21H,5-6,14,17,30H2,1-2H3/p+1
• InChIKey: PEYULJJBBZSRPU-UHFFFAOYSA-O
• XLogP: 3.34
• TPSA: 136.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide (CID 89387449) is 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide is CC(C)(C#N)C(=O)N1CCCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4ccccn4)cc3)=N2)C1.

What is the InChIKey of 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is PEYULJJBBZSRPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N8O2/c1-28(2,18-29)27(38)35-14-5-6-21(17-35)24-22-16-31-13-15-36(22,30)25(34-24)19-8-10-20(11-9-19)26(37)33-23-7-3-4-12-32-23/h3-4,7-13,15-16,21H,5-6,14,17,30H2,1-2H3/p+1.

What are the key properties of 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?

4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 509.59 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 89387449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).