4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide

C30H29N7O2 — CID 138500504

About 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide

4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide (PubChem CID 138500504) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
• PubChem CID: 138500504
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
• SMILES: CC#CC(=O)NC1CC=C(c2nc(-c3ccc(C(=O)Nc4cc(CC)ccn4)cc3)c3c(N)nccn23)CC1
• InChI: InChI=1S/C30H29N7O2/c1-3-5-25(38)34-23-12-10-21(11-13-23)29-36-26(27-28(31)33-16-17-37(27)29)20-6-8-22(9-7-20)30(39)35-24-18-19(4-2)14-15-32-24/h6-10,14-18,23H,4,11-13H2,1-2H3,(H2,31,33)(H,34,38)(H,32,35,39)
• InChIKey: VYSCOCDLEDSLCP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide (CID 138500504) is 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide is CC#CC(=O)NC1CC=C(c2nc(-c3ccc(C(=O)Nc4cc(CC)ccn4)cc3)c3c(N)nccn23)CC1.

What is the InChIKey of 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide?

The InChIKey is VYSCOCDLEDSLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-3-5-25(38)34-23-12-10-21(11-13-23)29-36-26(27-28(31)33-16-17-37(27)29)20-6-8-22(9-7-20)30(39)35-24-18-19(4-2)14-15-32-24/h6-10,14-18,23H,4,11-13H2,1-2H3,(H2,31,33)(H,34,38)(H,32,35,39).

What are the key properties of 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide?

4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide has a molecular weight of 519.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide is sourced from PubChem (CID 138500504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).