benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C68H74BBrN14O8 — CID 159831089

IUPACbenzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESC.C.CC1(C)OB(c2ccc(C(=O)Nc3ccccn3)cc2)OC1(C)C.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12
InChIInChI=1S/C30H27N7O3.C18H21BN2O3.C18H18BrN5O2.2CH4/c31-27-26-25(21-11-13-22(14-12-21)29(38)34-24-10-4-5-15-32-24)35-28(37(26)18-16-33-27)23-9-6-17-36(23)30(39)40-19-20-7-2-1-3-8-20;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;19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;;/h1-5,7-8,10-16,18,23H,6,9,17,19H2,(H2,31,33)(H,32,34,38);5-12H,1-4H3,(H,20,21,22);1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21);2*1H4/t23-;;13-;;/m0.0../s1
InChIKeyNNLVVPAAWZKNIE-YJIJPQMFSA-N
MW1306.15 g/mol
LogP12.55
Rot. Bonds12

About benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 159831089) has the molecular formula C68H74BBrN14O8 and a molecular weight of 1306.15 g/mol. Its IUPAC name is benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Namebenzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID159831089
Molecular FormulaC68H74BBrN14O8
Molecular Weight1306.15 g/mol
Exact Mass1304.51
IUPAC Namebenzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESC.C.CC1(C)OB(c2ccc(C(=O)Nc3ccccn3)cc2)OC1(C)C.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12
InChIInChI=1S/C30H27N7O3.C18H21BN2O3.C18H18BrN5O2.2CH4/c31-27-26-25(21-11-13-22(14-12-21)29(38)34-24-10-4-5-15-32-24)35-28(37(26)18-16-33-27)23-9-6-17-36(23)30(39)40-19-20-7-2-1-3-8-20;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;19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;;/h1-5,7-8,10-16,18,23H,6,9,17,19H2,(H2,31,33)(H,32,34,38);5-12H,1-4H3,(H,20,21,22);1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21);2*1H4/t23-;;13-;;/m0.0../s1
InChIKeyNNLVVPAAWZKNIE-YJIJPQMFSA-N
XLogP12.55
TPSA273.94 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.15
LogP ≤ 512.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;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

US9718828, Example, 149
CID 71222818
Benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 78043516
benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 155776441
benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 155776453
8-bromo-3-(2,3-difluorophenyl)imidazo[1,5-a]pyridine;(3-bromo-2-pyridinyl)methanamine;N-[(3-bromo-2-pyridinyl)methyl]-2,3-difluorobenzamide;2,3-difluorobenzoic acid;bis(5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 158748485
1-[4-[8-amino-3-(5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[6-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]but-2-yn-1-one;tert-butyl (6S)-6-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl 6-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate;but-2-ynoic acid;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 159989075
5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine
CID 160508677
benzyl (6S)-6-[8-amino-1-[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 172826142
benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 175904902
(S)-benzyl 2-(8-amino-1-(4-(pyridin-2-ylcarbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 71233862
(S)-benzyl 2-(8-methyl-1-(4-(4-propylpyridin-2-ylcarbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate
CID 71235758
Benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 71235833

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 159831089) is benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is C.C.CC1(C)OB(c2ccc(C(=O)Nc3ccccn3)cc2)OC1(C)C.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12.
What is the InChIKey of benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is NNLVVPAAWZKNIE-YJIJPQMFSA-N. The full InChI is InChI=1S/C30H27N7O3.C18H21BN2O3.C18H18BrN5O2.2CH4/c31-27-26-25(21-11-13-22(14-12-21)29(38)34-24-10-4-5-15-32-24)35-28(37(26)18-16-33-27)23-9-6-17-36(23)30(39)40-19-20-7-2-1-3-8-20;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;19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;;/h1-5,7-8,10-16,18,23H,6,9,17,19H2,(H2,31,33)(H,32,34,38);5-12H,1-4H3,(H,20,21,22);1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21);2*1H4/t23-;;13-;;/m0.0../s1.
What are the key properties of benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 1306.15 g/mol, XLogP of 12.55, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;methane;N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 159831089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).