4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal

C30H35N7O3 — CID 144511294

About 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal

4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal (PubChem CID 144511294) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal
• PubChem CID: 144511294
• Molecular Formula: C30H35N7O3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal
• SMILES: COC/C=C/C=O.Cc1cc(C(=O)Nc2ccccn2)ccc1-c1nc([C@@H]2CCCCN2C)n2ccnc(N)c12
• InChI: InChI=1S/C25H27N7O.C5H8O2/c1-16-15-17(25(33)29-20-8-3-5-11-27-20)9-10-18(16)21-22-23(26)28-12-14-32(22)24(30-21)19-7-4-6-13-31(19)2;1-7-5-3-2-4-6/h3,5,8-12,14-15,19H,4,6-7,13H2,1-2H3,(H2,26,28)(H,27,29,33);2-4H,5H2,1H3/b;3-2+/t19-;/m0./s1
• InChIKey: POMWOYRJPGPQLE-VNJIBQONSA-N
• XLogP: 4.48
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal?

The IUPAC name of 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal (CID 144511294) is 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal.

What is the SMILES notation for 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal?

The canonical SMILES for 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal is COC/C=C/C=O.Cc1cc(C(=O)Nc2ccccn2)ccc1-c1nc([C@@H]2CCCCN2C)n2ccnc(N)c12.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal?

The InChIKey is POMWOYRJPGPQLE-VNJIBQONSA-N. The full InChI is InChI=1S/C25H27N7O.C5H8O2/c1-16-15-17(25(33)29-20-8-3-5-11-27-20)9-10-18(16)21-22-23(26)28-12-14-32(22)24(30-21)19-7-4-6-13-31(19)2;1-7-5-3-2-4-6/h3,5,8-12,14-15,19H,4,6-7,13H2,1-2H3,(H2,26,28)(H,27,29,33);2-4H,5H2,1H3/b;3-2+/t19-;/m0./s1.

What are the key properties of 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal?

4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal has a molecular weight of 541.66 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-methylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide;(E)-4-methoxybut-2-enal is sourced from PubChem (CID 144511294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).