4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C27H31N7O3S — CID 138601059

About 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 138601059) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 138601059
• Molecular Formula: C27H31N7O3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.22
• IUPAC Name: 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: CCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCCN(C(=O)CC)C2)n2ccnc(N)c12
• InChI: InChI=1S/C27H31N7O3S/c1-4-21(35)33-11-6-7-18(15-33)25-31-22(23-24(28)29-10-12-34(23)25)19-9-8-17(13-20(19)37-5-2)26(36)32-27-30-14-16(3)38-27/h8-10,12-14,18H,4-7,11,15H2,1-3H3,(H2,28,29)(H,30,32,36)
• InChIKey: FGFPFQRWTUIZSY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 138601059) is 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is CCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCCN(C(=O)CC)C2)n2ccnc(N)c12.

What is the InChIKey of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is FGFPFQRWTUIZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-4-21(35)33-11-6-7-18(15-33)25-31-22(23-24(28)29-10-12-34(23)25)19-9-8-17(13-20(19)37-5-2)26(36)32-27-30-14-16(3)38-27/h8-10,12-14,18H,4-7,11,15H2,1-3H3,(H2,28,29)(H,30,32,36).

What are the key properties of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 533.66 g/mol, XLogP of 4.51, 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-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 138601059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).