benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride

C90H92BBrClN15O11 — CID 158040469

IUPACbenzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.CCO.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.Nc1nccn2c([C@@H]3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.OB(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H29N5O3.C23H23N5O.C19H20BrN5O2.C12H11BO3.C3H3ClO.C2H6O/c32-29-28-27(23-13-15-26(16-14-23)39-25-11-5-2-6-12-25)34-30(36(28)19-17-33-29)24-10-7-18-35(20-24)31(37)38-21-22-8-3-1-4-9-22;24-22-21-20(16-8-10-19(11-9-16)29-18-6-2-1-3-7-18)27-23(28(21)14-13-26-22)17-5-4-12-25-15-17;20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-2-3(4)5;1-2-3/h1-6,8-9,11-17,19,24H,7,10,18,20-21H2,(H2,32,33);1-3,6-11,13-14,17,25H,4-5,12,15H2,(H2,24,26);1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22);1-9,14-15H;2H,1H2;3H,2H2,1H3/t24-;17-;14-;;;/m111.../s1
InChIKeyFIHFTWCXYDLSNL-MEFMJWJNSA-N
MW1685.99 g/mol
LogP16.21
Rot. Bonds17

About benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride

benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride (PubChem CID 158040469) has the molecular formula C90H92BBrClN15O11 and a molecular weight of 1685.99 g/mol. Its IUPAC name is benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride.

Molecular Properties

Compound Namebenzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride
PubChem CID158040469
Molecular FormulaC90H92BBrClN15O11
Molecular Weight1685.99 g/mol
Exact Mass1683.61
IUPAC Namebenzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.CCO.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.Nc1nccn2c([C@@H]3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.OB(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H29N5O3.C23H23N5O.C19H20BrN5O2.C12H11BO3.C3H3ClO.C2H6O/c32-29-28-27(23-13-15-26(16-14-23)39-25-11-5-2-6-12-25)34-30(36(28)19-17-33-29)24-10-7-18-35(20-24)31(37)38-21-22-8-3-1-4-9-22;24-22-21-20(16-8-10-19(11-9-16)29-18-6-2-1-3-7-18)27-23(28(21)14-13-26-22)17-5-4-12-25-15-17;20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-2-3(4)5;1-2-3/h1-6,8-9,11-17,19,24H,7,10,18,20-21H2,(H2,32,33);1-3,6-11,13-14,17,25H,4-5,12,15H2,(H2,24,26);1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22);1-9,14-15H;2H,1H2;3H,2H2,1H3/t24-;17-;14-;;;/m111.../s1
InChIKeyFIHFTWCXYDLSNL-MEFMJWJNSA-N
XLogP16.21
TPSA345.19 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001685.99
LogP ≤ 516.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride with MolForge

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Related Compounds

2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine
CID 160881117
2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine
CID 157101408
3-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N-[(4-methoxyphenyl)methyl]benzamide;3-boronobenzoic acid;tert-butyl 3-(8-amino-5-bromoimidazo[1,2-a]pyrazin-2-yl)piperidine-1-carboxylate;tert-butyl 3-[8-amino-5-[3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;[3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]boronic acid
CID 157299092
CID 157473273
CID 157473273
CID 157635381
CID 157635381
Acetic acid;1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-5-isocyano-1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;tert-butyl 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;methanimidamide;methanol;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;prop-2-enoyl chloride
CID 157777085
benzyl (3R)-3-(1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;benzyl (3R)-3-imidazo[1,5-a]pyrazin-3-ylpiperidine-1-carboxylate;benzyl (3R)-3-(pyrazin-2-ylmethylcarbamoyl)piperidine-1-carboxylate;[4-(2-fluoro-3-methoxyphenoxy)phenyl]boronic acid;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;(3R)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;prop-2-enoyl chloride;pyrazine-2-carbonitrile;pyrazin-2-ylmethanamine
CID 158243500
tert-butyl 3-[(Z)-2-hydroxy-1-isocyanoethenyl]piperidine-1-carboxylate;tert-butyl 3-(isocyanomethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(4-phenoxyphenyl)pyrrol-3-yl]piperidine-1-carboxylate;hydron;methanimidamide;2-(4-phenoxyanilino)acetonitrile;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[3,2-d]pyrimidin-4-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
CID 158255618
1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[4,5-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
CID 158522842
1-[(2S)-2-[8-amino-1-(4-pyridin-2-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;benzyl (2S)-2-[8-amino-1-(4-pyridin-2-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-bromophenol;2-(4-bromophenoxy)pyridine;but-2-ynoic acid;2-fluoropyridine;1-(4-pyridin-2-yloxyphenyl)-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158806288
tert-butyl (3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine
CID 159415807
CID 159791055
CID 159791055

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride?
The IUPAC name of benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride (CID 158040469) is benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride.
What is the SMILES notation for benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride?
The canonical SMILES for benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride is C=CC(=O)Cl.CCO.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.Nc1nccn2c([C@@H]3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.OB(O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride?
The InChIKey is FIHFTWCXYDLSNL-MEFMJWJNSA-N. The full InChI is InChI=1S/C31H29N5O3.C23H23N5O.C19H20BrN5O2.C12H11BO3.C3H3ClO.C2H6O/c32-29-28-27(23-13-15-26(16-14-23)39-25-11-5-2-6-12-25)34-30(36(28)19-17-33-29)24-10-7-18-35(20-24)31(37)38-21-22-8-3-1-4-9-22;24-22-21-20(16-8-10-19(11-9-16)29-18-6-2-1-3-7-18)27-23(28(21)14-13-26-22)17-5-4-12-25-15-17;20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-2-3(4)5;1-2-3/h1-6,8-9,11-17,19,24H,7,10,18,20-21H2,(H2,32,33);1-3,6-11,13-14,17,25H,4-5,12,15H2,(H2,24,26);1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22);1-9,14-15H;2H,1H2;3H,2H2,1H3/t24-;17-;14-;;;/m111.../s1.
What are the key properties of benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride?
benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride has a molecular weight of 1685.99 g/mol, XLogP of 16.21, 17 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;(4-phenoxyphenyl)boronic acid;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride is sourced from PubChem (CID 158040469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).