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

C28H31N7O3S — CID 71607681

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
SMILESCCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/COC)n4ccnc(N)c34)cc2)s1
InChIInChI=1S/C28H31N7O3S/c1-3-20-17-31-28(39-20)33-27(37)19-11-9-18(10-12-19)23-24-25(29)30-13-15-35(24)26(32-23)21-7-4-5-14-34(21)22(36)8-6-16-38-2/h6,8-13,15,17,21H,3-5,7,14,16H2,1-2H3,(H2,29,30)(H,31,33,37)/b8-6+/t21-/m0/s1
InChIKeyILUPQNGGVOFPOJ-PVHVJQTOSA-N
MW545.67 g/mol
LogP4.51
Rot. Bonds8

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

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (PubChem CID 71607681) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 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-(5-ethyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
PubChem CID71607681
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
SMILESCCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/COC)n4ccnc(N)c34)cc2)s1
InChIInChI=1S/C28H31N7O3S/c1-3-20-17-31-28(39-20)33-27(37)19-11-9-18(10-12-19)23-24-25(29)30-13-15-35(24)26(32-23)21-7-4-5-14-34(21)22(36)8-6-16-38-2/h6,8-13,15,17,21H,3-5,7,14,16H2,1-2H3,(H2,29,30)(H,31,33,37)/b8-6+/t21-/m0/s1
InChIKeyILUPQNGGVOFPOJ-PVHVJQTOSA-N
XLogP4.51
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(5-ethyl-1,3-thiazol-2-yl)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-(5-ethyl-1,3-thiazol-2-yl)benzamide (CID 71607681) is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)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-(5-ethyl-1,3-thiazol-2-yl)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-(5-ethyl-1,3-thiazol-2-yl)benzamide is CCc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/COC)n4ccnc(N)c34)cc2)s1.
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-(5-ethyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is ILUPQNGGVOFPOJ-PVHVJQTOSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-3-20-17-31-28(39-20)33-27(37)19-11-9-18(10-12-19)23-24-25(29)30-13-15-35(24)26(32-23)21-7-4-5-14-34(21)22(36)8-6-16-38-2/h6,8-13,15,17,21H,3-5,7,14,16H2,1-2H3,(H2,29,30)(H,31,33,37)/b8-6+/t21-/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-(5-ethyl-1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 545.67 g/mol, XLogP of 4.51, 8 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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 71607681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).