4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine

C73H86BN19O6 — CID 158227117

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESC.C.C.CB(C)c1ccc(C(=O)Nc2ccccn2)cc1.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(C)c2c(N)nccn12.CC#CC(=O)O.Cc1nc([C@@H]2CCCN2)n2ccnc(N)c12
InChIInChI=1S/C26H23N7O2.C15H17N5O.C14H15BN2O.C11H15N5.C4H4O2.3CH4/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;1-3-5-12(21)19-8-4-6-11(19)15-18-10(2)13-14(16)17-7-9-20(13)15;1-15(2)12-8-6-11(7-9-12)14(18)17-13-5-3-4-10-16-13;1-7-9-10(12)14-5-6-16(9)11(15-7)8-3-2-4-13-8;1-2-3-4(5)6;;;/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);7,9,11H,4,6,8H2,1-2H3,(H2,16,17);3-10H,1-2H3,(H,16,17,18);5-6,8,13H,2-4H2,1H3,(H2,12,14);1H3,(H,5,6);3*1H4/t19-;11-;;8-;;;;/m00.0..../s1
InChIKeyGDXUHAOOQPKIND-PCZFGZDTSA-N
MW1336.43 g/mol
LogP9.96
Rot. Bonds9

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 158227117) has the molecular formula C73H86BN19O6 and a molecular weight of 1336.43 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-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID158227117
Molecular FormulaC73H86BN19O6
Molecular Weight1336.43 g/mol
Exact Mass1335.71
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESC.C.C.CB(C)c1ccc(C(=O)Nc2ccccn2)cc1.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(C)c2c(N)nccn12.CC#CC(=O)O.Cc1nc([C@@H]2CCCN2)n2ccnc(N)c12
InChIInChI=1S/C26H23N7O2.C15H17N5O.C14H15BN2O.C11H15N5.C4H4O2.3CH4/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;1-3-5-12(21)19-8-4-6-11(19)15-18-10(2)13-14(16)17-7-9-20(13)15;1-15(2)12-8-6-11(7-9-12)14(18)17-13-5-3-4-10-16-13;1-7-9-10(12)14-5-6-16(9)11(15-7)8-3-2-4-13-8;1-2-3-4(5)6;;;/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);7,9,11H,4,6,8H2,1-2H3,(H2,16,17);3-10H,1-2H3,(H,16,17,18);5-6,8,13H,2-4H2,1H3,(H2,12,14);1H3,(H,5,6);3*1H4/t19-;11-;;8-;;;;/m00.0..../s1
InChIKeyGDXUHAOOQPKIND-PCZFGZDTSA-N
XLogP9.96
TPSA342.56 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001336.43
LogP ≤ 59.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acalabrutinib
CID 71226662
US9758524, Example 93
CID 71607919
(S)-4-(8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide
CID 71226663
4-(8-amino-3-((6R,8aS)-2-methyl-3-oxooctahydroimidazo[1,5-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105256
Acalabrutinib enantiomer
CID 121413436
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 77105636
Acalabrutinib Maleate
CID 126506029
US9758524, Example 67
CID 71226380
US9758524, Example 50
CID 71226502
US9758524, Example 44
CID 71226704
US9758524, Example 106
CID 71226955
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 77105259

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-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine (CID 158227117) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine.
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-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine is C.C.C.CB(C)c1ccc(C(=O)Nc2ccccn2)cc1.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(C)c2c(N)nccn12.CC#CC(=O)O.Cc1nc([C@@H]2CCCN2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is GDXUHAOOQPKIND-PCZFGZDTSA-N. The full InChI is InChI=1S/C26H23N7O2.C15H17N5O.C14H15BN2O.C11H15N5.C4H4O2.3CH4/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;1-3-5-12(21)19-8-4-6-11(19)15-18-10(2)13-14(16)17-7-9-20(13)15;1-15(2)12-8-6-11(7-9-12)14(18)17-13-5-3-4-10-16-13;1-7-9-10(12)14-5-6-16(9)11(15-7)8-3-2-4-13-8;1-2-3-4(5)6;;;/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);7,9,11H,4,6,8H2,1-2H3,(H2,16,17);3-10H,1-2H3,(H,16,17,18);5-6,8,13H,2-4H2,1H3,(H2,12,14);1H3,(H,5,6);3*1H4/t19-;11-;;8-;;;;/m00.0..../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-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 1336.43 g/mol, XLogP of 9.96, 9 rotatable bonds, 7 hydrogen bond donors, and 20 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-pyridin-2-ylbenzamide;1-[(2S)-2-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;but-2-ynoic acid;4-dimethylboranyl-N-pyridin-2-ylbenzamide;methane;1-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 158227117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).