4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C31H33N7O2 — CID 78093791

About 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 78093791) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 78093791
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: Cc1nccn2c(C3CCCN3C(=O)C=CCN3CCCC3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
• InChI: InChI=1S/C31H33N7O2/c1-22-29-28(23-11-13-24(14-12-23)31(40)34-26-9-2-3-15-33-26)35-30(38(29)21-16-32-22)25-8-6-20-37(25)27(39)10-7-19-36-17-4-5-18-36/h2-3,7,9-16,21,25H,4-6,8,17-20H2,1H3,(H,33,34,40)
• InChIKey: ZLCIURLRWUGFCH-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 78093791) is 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Cc1nccn2c(C3CCCN3C(=O)C=CCN3CCCC3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.

What is the InChIKey of 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is ZLCIURLRWUGFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-22-29-28(23-11-13-24(14-12-23)31(40)34-26-9-2-3-15-33-26)35-30(38(29)21-16-32-22)25-8-6-20-37(25)27(39)10-7-19-36-17-4-5-18-36/h2-3,7,9-16,21,25H,4-6,8,17-20H2,1H3,(H,33,34,40).

What are the key properties of 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 535.65 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 78093791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).