4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

C31H35N7O3 — CID 138709806

About 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (PubChem CID 138709806) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
• PubChem CID: 138709806
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
• SMILES: COC/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C31H35N7O3/c1-20(2)23-13-14-33-25(19-23)35-31(40)22-11-9-21(10-12-22)27-28-29(32)34-15-17-38(28)30(36-27)24-7-4-5-16-37(24)26(39)8-6-18-41-3/h6,8-15,17,19-20,24H,4-5,7,16,18H2,1-3H3,(H2,32,34)(H,33,35,40)/b8-6+/t24-/m0/s1
• InChIKey: ZAYUVUUUYSSNSF-YFTVHVBSSA-N
• XLogP: 5.01
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (CID 138709806) is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is COC/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?

The InChIKey is ZAYUVUUUYSSNSF-YFTVHVBSSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-20(2)23-13-14-33-25(19-23)35-31(40)22-11-9-21(10-12-22)27-28-29(32)34-15-17-38(28)30(36-27)24-7-4-5-16-37(24)26(39)8-6-18-41-3/h6,8-15,17,19-20,24H,4-5,7,16,18H2,1-3H3,(H2,32,34)(H,33,35,40)/b8-6+/t24-/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide has a molecular weight of 553.67 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 138709806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).