4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide

C27H27N7O2S — CID 71607522

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ncc(CC)s3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H27N7O2S/c1-3-7-21(35)33-14-6-5-8-20(33)25-31-22(23-24(28)29-13-15-34(23)25)17-9-11-18(12-10-17)26(36)32-27-30-16-19(4-2)37-27/h9-13,15-16,20H,4-6,8,14H2,1-2H3,(H2,28,29)(H,30,32,36)/t20-/m0/s1
InChIKeyUZAXVNNMFUMUPT-FQEVSTJZSA-N
MW513.63 g/mol
LogP4.33
Rot. Bonds5

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (PubChem CID 71607522) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-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-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
PubChem CID71607522
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ncc(CC)s3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H27N7O2S/c1-3-7-21(35)33-14-6-5-8-20(33)25-31-22(23-24(28)29-13-15-34(23)25)17-9-11-18(12-10-17)26(36)32-27-30-16-19(4-2)37-27/h9-13,15-16,20H,4-6,8,14H2,1-2H3,(H2,28,29)(H,30,32,36)/t20-/m0/s1
InChIKeyUZAXVNNMFUMUPT-FQEVSTJZSA-N
XLogP4.33
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-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-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (CID 71607522) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-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-but-2-ynoylpiperidin-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-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ncc(CC)s3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is UZAXVNNMFUMUPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-3-7-21(35)33-14-6-5-8-20(33)25-31-22(23-24(28)29-13-15-34(23)25)17-9-11-18(12-10-17)26(36)32-27-30-16-19(4-2)37-27/h9-13,15-16,20H,4-6,8,14H2,1-2H3,(H2,28,29)(H,30,32,36)/t20-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 513.63 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 71607522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).