benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C73H69BrN16O6 — CID 158421067

IUPACbenzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Cc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Cc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12
InChIInChI=1S/C31H28N6O3.C23H22N6O.C19H19BrN4O2/c1-21-28-27(23-12-14-24(15-13-23)30(38)34-26-11-5-6-16-33-26)35-29(37(28)19-17-32-21)25-10-7-18-36(25)31(39)40-20-22-8-3-2-4-9-22;1-15-21-20(28-22(18-5-4-12-25-18)29(21)14-13-24-15)16-7-9-17(10-8-16)23(30)27-19-6-2-3-11-26-19;1-13-16-17(20)22-18(24(16)11-9-21-13)15-8-5-10-23(15)19(25)26-12-14-6-3-2-4-7-14/h2-6,8-9,11-17,19,25H,7,10,18,20H2,1H3,(H,33,34,38);2-3,6-11,13-14,18,25H,4-5,12H2,1H3,(H,26,27,30);2-4,6-7,9,11,15H,5,8,10,12H2,1H3/t25-;18-;15-/m000/s1
InChIKeyHAMNRKVYKLCFCQ-YSCDQEOJSA-N
MW1346.36 g/mol
LogP13.88
Rot. Bonds13

About benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 158421067) has the molecular formula C73H69BrN16O6 and a molecular weight of 1346.36 g/mol. Its IUPAC name is benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID158421067
Molecular FormulaC73H69BrN16O6
Molecular Weight1346.36 g/mol
Exact Mass1344.48
IUPAC Namebenzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Cc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Cc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12
InChIInChI=1S/C31H28N6O3.C23H22N6O.C19H19BrN4O2/c1-21-28-27(23-12-14-24(15-13-23)30(38)34-26-11-5-6-16-33-26)35-29(37(28)19-17-32-21)25-10-7-18-36(25)31(39)40-20-22-8-3-2-4-9-22;1-15-21-20(28-22(18-5-4-12-25-18)29(21)14-13-24-15)16-7-9-17(10-8-16)23(30)27-19-6-2-3-11-26-19;1-13-16-17(20)22-18(24(16)11-9-21-13)15-8-5-10-23(15)19(25)26-12-14-6-3-2-4-7-14/h2-6,8-9,11-17,19,25H,7,10,18,20H2,1H3,(H,33,34,38);2-3,6-11,13-14,18,25H,4-5,12H2,1H3,(H,26,27,30);2-4,6-7,9,11,15H,5,8,10,12H2,1H3/t25-;18-;15-/m000/s1
InChIKeyHAMNRKVYKLCFCQ-YSCDQEOJSA-N
XLogP13.88
TPSA245.66 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.36
LogP ≤ 513.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide 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
(2S,5R)-benzyl 5-(8-amino-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 86727875
benzyl (2S,5R)-5-[8-amino-6-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
CID 90302907
Benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
CID 90303860
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
4-[6-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate;N-[2-(dimethylamino)ethyl]-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 158033548
4-[3-[4-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]benzamide;3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine-6-carbonitrile;3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;1-[4-[2-[6-[4-(hydroxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[6-(2-isocyanophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 158987950
4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 159864807
2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;(2S)-N,N-dimethyl-2-[1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxamide;(2S)-N,N-dimethyl-2-[1-[4-(pyridin-2-ylcarbamoyl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxamide
CID 160872073
4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone
CID 161209122

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 158421067) is benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Cc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Cc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.Cc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12.
What is the InChIKey of benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is HAMNRKVYKLCFCQ-YSCDQEOJSA-N. The full InChI is InChI=1S/C31H28N6O3.C23H22N6O.C19H19BrN4O2/c1-21-28-27(23-12-14-24(15-13-23)30(38)34-26-11-5-6-16-33-26)35-29(37(28)19-17-32-21)25-10-7-18-36(25)31(39)40-20-22-8-3-2-4-9-22;1-15-21-20(28-22(18-5-4-12-25-18)29(21)14-13-24-15)16-7-9-17(10-8-16)23(30)27-19-6-2-3-11-26-19;1-13-16-17(20)22-18(24(16)11-9-21-13)15-8-5-10-23(15)19(25)26-12-14-6-3-2-4-7-14/h2-6,8-9,11-17,19,25H,7,10,18,20H2,1H3,(H,33,34,38);2-3,6-11,13-14,18,25H,4-5,12H2,1H3,(H,26,27,30);2-4,6-7,9,11,15H,5,8,10,12H2,1H3/t25-;18-;15-/m000/s1.
What are the key properties of benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 1346.36 g/mol, XLogP of 13.88, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 158421067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).