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

C24H21N7O2S — CID 129104817

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cscn3)cc2)c2c(N)nccn12
InChIInChI=1S/C24H21N7O2S/c1-2-4-19(32)30-11-3-5-17(30)23-29-20(21-22(25)26-10-12-31(21)23)15-6-8-16(9-7-15)24(33)28-18-13-34-14-27-18/h6-10,12-14,17H,3,5,11H2,1H3,(H2,25,26)(H,28,33)/t17-/m0/s1
InChIKeyAHGUJKCTSXOYES-KRWDZBQOSA-N
MW471.55 g/mol
LogP3.37
Rot. Bonds4

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

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide (PubChem CID 129104817) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide
PubChem CID129104817
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cscn3)cc2)c2c(N)nccn12
InChIInChI=1S/C24H21N7O2S/c1-2-4-19(32)30-11-3-5-17(30)23-29-20(21-22(25)26-10-12-31(21)23)15-6-8-16(9-7-15)24(33)28-18-13-34-14-27-18/h6-10,12-14,17H,3,5,11H2,1H3,(H2,25,26)(H,28,33)/t17-/m0/s1
InChIKeyAHGUJKCTSXOYES-KRWDZBQOSA-N
XLogP3.37
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.37
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-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide (CID 129104817) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cscn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide?
The InChIKey is AHGUJKCTSXOYES-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21N7O2S/c1-2-4-19(32)30-11-3-5-17(30)23-29-20(21-22(25)26-10-12-31(21)23)15-6-8-16(9-7-15)24(33)28-18-13-34-14-27-18/h6-10,12-14,17H,3,5,11H2,1H3,(H2,25,26)(H,28,33)/t17-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide has a molecular weight of 471.55 g/mol, XLogP of 3.37, 4 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-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 129104817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).