1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C58H58BBrN14O6 — CID 157069176

IUPAC1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(Br)c2c(N)nccn12.CC1(C)OB(c2ccc(C(=O)Nc3ccccn3)cc2)OC1(C)C
InChIInChI=1S/C26H23N7O2.C18H21BN2O3.C14H14BrN5O/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;1-17(2)18(3,4)24-19(23-17)14-10-8-13(9-11-14)16(22)21-15-7-5-6-12-20-15;1-2-4-10(21)19-7-3-5-9(19)14-18-12(15)11-13(16)17-6-8-20(11)14/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);5-12H,1-4H3,(H,20,21,22);6,8-9H,3,5,7H2,1H3,(H2,16,17)/t19-;;9-/m0.0/s1
InChIKeyACFLMKHWLNSUQD-SMAJWRSESA-N
MW1137.91 g/mol
LogP7.71
Rot. Bonds8

About 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 157069176) has the molecular formula C58H58BBrN14O6 and a molecular weight of 1137.91 g/mol. Its IUPAC name is 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID157069176
Molecular FormulaC58H58BBrN14O6
Molecular Weight1137.91 g/mol
Exact Mass1136.39
IUPAC Name1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(Br)c2c(N)nccn12.CC1(C)OB(c2ccc(C(=O)Nc3ccccn3)cc2)OC1(C)C
InChIInChI=1S/C26H23N7O2.C18H21BN2O3.C14H14BrN5O/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;1-17(2)18(3,4)24-19(23-17)14-10-8-13(9-11-14)16(22)21-15-7-5-6-12-20-15;1-2-4-10(21)19-7-3-5-9(19)14-18-12(15)11-13(16)17-6-8-20(11)14/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);5-12H,1-4H3,(H,20,21,22);6,8-9H,3,5,7H2,1H3,(H2,16,17)/t19-;;9-/m0.0/s1
InChIKeyACFLMKHWLNSUQD-SMAJWRSESA-N
XLogP7.71
TPSA255.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.91
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide with MolForge

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Related Compounds

Acalabrutinib
CID 71226662
(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
Acalabrutinib enantiomer
CID 121413436
US10793576, Example 52
CID 146176989
US10793576, Example 54
CID 146176990
US10793576, Example 55
CID 146176991
US10793576, Example 57
CID 146176993
US10793576, Example 56
CID 146177042
US10793576, Example 53
CID 146177218
US9718828, Example, 184
CID 71222664
US9718828, Example, 147
CID 71223367
US9758524, Example 47
CID 71225865

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 157069176) is 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1CCC[C@H]1c1nc(Br)c2c(N)nccn12.CC1(C)OB(c2ccc(C(=O)Nc3ccccn3)cc2)OC1(C)C.
What is the InChIKey of 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is ACFLMKHWLNSUQD-SMAJWRSESA-N. The full InChI is InChI=1S/C26H23N7O2.C18H21BN2O3.C14H14BrN5O/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;1-17(2)18(3,4)24-19(23-17)14-10-8-13(9-11-14)16(22)21-15-7-5-6-12-20-15;1-2-4-10(21)19-7-3-5-9(19)14-18-12(15)11-13(16)17-6-8-20(11)14/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);5-12H,1-4H3,(H,20,21,22);6,8-9H,3,5,7H2,1H3,(H2,16,17)/t19-;;9-/m0.0/s1.
What are the key properties of 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 1137.91 g/mol, XLogP of 7.71, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]but-2-yn-1-one;4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 157069176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).