4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide

C27H29N8O3+ — CID 90186263

About 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide

4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide (PubChem CID 90186263) has the molecular formula C27H29N8O3+ and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide
• PubChem CID: 90186263
• Molecular Formula: C27H29N8O3+
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide
• SMILES: COC/C=C/C(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ncccn3)cc2)=N1
• InChI: InChI=1S/C27H28N8O3/c1-38-17-4-7-23(36)34-15-3-2-6-21(34)24-22-18-29-14-16-35(22,28)25(32-24)19-8-10-20(11-9-19)26(37)33-27-30-12-5-13-31-27/h4-5,7-14,16,18,21H,2-3,6,15,17,28H2,1H3/p+1/b7-4+
• InChIKey: PLNRGERHJBQQAX-QPJJXVBHSA-O
• XLogP: 2.53
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide (CID 90186263) is 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide.

What is the SMILES notation for 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide?

The canonical SMILES for 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide is COC/C=C/C(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ncccn3)cc2)=N1.

What is the InChIKey of 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide?

The InChIKey is PLNRGERHJBQQAX-QPJJXVBHSA-O. The full InChI is InChI=1S/C27H28N8O3/c1-38-17-4-7-23(36)34-15-3-2-6-21(34)24-22-18-29-14-16-35(22,28)25(32-24)19-8-10-20(11-9-19)26(37)33-27-30-12-5-13-31-27/h4-5,7-14,16,18,21H,2-3,6,15,17,28H2,1H3/p+1/b7-4+.

What are the key properties of 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide?

4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide has a molecular weight of 513.58 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 90186263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).