4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C81H74N18O6 — CID 158139578

IUPAC4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12
InChIInChI=1S/C28H26N6O2.C27H24N6O2.C26H24N6O2/c1-3-8-24(35)33-17-7-5-9-22(33)27-32-25(26-19(2)29-16-18-34(26)27)20-11-13-21(14-12-20)28(36)31-23-10-4-6-15-30-23;1-3-7-24(34)32-15-6-8-21(32)26-31-25(22-17-28-16-18(2)33(22)26)19-10-12-20(13-11-19)27(35)30-23-9-4-5-14-29-23;1-3-23(33)31-14-6-7-20(31)25-30-24(21-16-27-15-17(2)32(21)25)18-9-11-19(12-10-18)26(34)29-22-8-4-5-13-28-22/h4,6,10-16,18,22H,5,7,9,17H2,1-2H3,(H,30,31,36);4-5,9-14,16-17,21H,6,8,15H2,1-2H3,(H,29,30,35);3-5,8-13,15-16,20H,1,6-7,14H2,2H3,(H,28,29,34)/t22-;21-;20-/m000/s1
InChIKeyFTTUDXCGZZRTBM-KFUGSFCZSA-N
MW1395.60 g/mol
LogP12.67
Rot. Bonds13

About 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 158139578) has the molecular formula C81H74N18O6 and a molecular weight of 1395.60 g/mol. Its IUPAC name is 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID158139578
Molecular FormulaC81H74N18O6
Molecular Weight1395.60 g/mol
Exact Mass1394.60
IUPAC Name4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12
InChIInChI=1S/C28H26N6O2.C27H24N6O2.C26H24N6O2/c1-3-8-24(35)33-17-7-5-9-22(33)27-32-25(26-19(2)29-16-18-34(26)27)20-11-13-21(14-12-20)28(36)31-23-10-4-6-15-30-23;1-3-7-24(34)32-15-6-8-21(32)26-31-25(22-17-28-16-18(2)33(22)26)19-10-12-20(13-11-19)27(35)30-23-9-4-5-14-29-23;1-3-23(33)31-14-6-7-20(31)25-30-24(21-16-27-15-17(2)32(21)25)18-9-11-19(12-10-18)26(34)29-22-8-4-5-13-28-22/h4,6,10-16,18,22H,5,7,9,17H2,1-2H3,(H,30,31,36);4-5,9-14,16-17,21H,6,8,15H2,1-2H3,(H,29,30,35);3-5,8-13,15-16,20H,1,6-7,14H2,2H3,(H,28,29,34)/t22-;21-;20-/m000/s1
InChIKeyFTTUDXCGZZRTBM-KFUGSFCZSA-N
XLogP12.67
TPSA277.47 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.60
LogP ≤ 512.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

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4-[3-[(7R,9aS)-2-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
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(S)-4-(8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide
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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
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Acalabrutinib enantiomer
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 158139578) is 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12.
What is the InChIKey of 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is FTTUDXCGZZRTBM-KFUGSFCZSA-N. The full InChI is InChI=1S/C28H26N6O2.C27H24N6O2.C26H24N6O2/c1-3-8-24(35)33-17-7-5-9-22(33)27-32-25(26-19(2)29-16-18-34(26)27)20-11-13-21(14-12-20)28(36)31-23-10-4-6-15-30-23;1-3-7-24(34)32-15-6-8-21(32)26-31-25(22-17-28-16-18(2)33(22)26)19-10-12-20(13-11-19)27(35)30-23-9-4-5-14-29-23;1-3-23(33)31-14-6-7-20(31)25-30-24(21-16-27-15-17(2)32(21)25)18-9-11-19(12-10-18)26(34)29-22-8-4-5-13-28-22/h4,6,10-16,18,22H,5,7,9,17H2,1-2H3,(H,30,31,36);4-5,9-14,16-17,21H,6,8,15H2,1-2H3,(H,29,30,35);3-5,8-13,15-16,20H,1,6-7,14H2,2H3,(H,28,29,34)/t22-;21-;20-/m000/s1.
What are the key properties of 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 1395.60 g/mol, XLogP of 12.67, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-methyl-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 158139578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).