1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene

C103H106BrClN20O6 — CID 159480670

About 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene

1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene (PubChem CID 159480670) has the molecular formula C103H106BrClN20O6 and a molecular weight of 1835.47 g/mol. Its IUPAC name is 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene.

Molecular Properties

• Compound Name: 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene
• PubChem CID: 159480670
• Molecular Formula: C103H106BrClN20O6
• Molecular Weight: 1835.47 g/mol
• Exact Mass: 1832.75
• IUPAC Name: 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene
• SMILES: C#Cc1cc(C)cc(OC)c1.C=CC(=O)N1CC[C@H](c2nc(C#Cc3cc(C)cc(C)c3)c3c(N)nccn23)C1.C=CC(C)Cl.Cc1cc(C)cc(C#Cc2nc([C@H]3CCN(C(=O)OCc4ccccc4)C3)n3ccnc(N)c23)c1.Cc1cc(C)cc(C#Cc2nc([C@H]3CCNC3)n3ccnc(N)c23)c1.Nc1nccn2c([C@H]3CCN(C(=O)OCc4ccccc4)C3)nc(Br)c12
• InChI: InChI=1S/C28H27N5O2.C23H23N5O.C20H21N5.C18H18BrN5O2.C10H10O.C4H7Cl/c1-19-14-20(2)16-22(15-19)8-9-24-25-26(29)30-11-13-33(25)27(31-24)23-10-12-32(17-23)28(34)35-18-21-6-4-3-5-7-21;1-4-20(29)27-9-7-18(14-27)23-26-19(21-22(24)25-8-10-28(21)23)6-5-17-12-15(2)11-16(3)13-17;1-13-9-14(2)11-15(10-13)3-4-17-18-19(21)23-7-8-25(18)20(24-17)16-5-6-22-12-16;19-15-14-16(20)21-7-9-24(14)17(22-15)13-6-8-23(10-13)18(25)26-11-12-4-2-1-3-5-12;1-4-9-5-8(2)6-10(7-9)11-3;1-3-4(2)5/h3-7,11,13-16,23H,10,12,17-18H2,1-2H3,(H2,29,30);4,8,10-13,18H,1,7,9,14H2,2-3H3,(H2,24,25);7-11,16,22H,5-6,12H2,1-2H3,(H2,21,23);1-5,7,9,13H,6,8,10-11H2,(H2,20,21);1,5-7H,2-3H3;3-4H,1H2,2H3/t23-;18-;16-;13-;;/m0000../s1
• InChIKey: LWYQJADHHLUKHW-MNVLQGEGSA-N
• XLogP: 16.67
• TPSA: 325.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.47
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene?

The IUPAC name of 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene (CID 159480670) is 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene.

What is the SMILES notation for 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene?

The canonical SMILES for 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene is C#Cc1cc(C)cc(OC)c1.C=CC(=O)N1CC[C@H](c2nc(C#Cc3cc(C)cc(C)c3)c3c(N)nccn23)C1.C=CC(C)Cl.Cc1cc(C)cc(C#Cc2nc([C@H]3CCN(C(=O)OCc4ccccc4)C3)n3ccnc(N)c23)c1.Cc1cc(C)cc(C#Cc2nc([C@H]3CCNC3)n3ccnc(N)c23)c1.Nc1nccn2c([C@H]3CCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.

What is the InChIKey of 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene?

The InChIKey is LWYQJADHHLUKHW-MNVLQGEGSA-N. The full InChI is InChI=1S/C28H27N5O2.C23H23N5O.C20H21N5.C18H18BrN5O2.C10H10O.C4H7Cl/c1-19-14-20(2)16-22(15-19)8-9-24-25-26(29)30-11-13-33(25)27(31-24)23-10-12-32(17-23)28(34)35-18-21-6-4-3-5-7-21;1-4-20(29)27-9-7-18(14-27)23-26-19(21-22(24)25-8-10-28(21)23)6-5-17-12-15(2)11-16(3)13-17;1-13-9-14(2)11-15(10-13)3-4-17-18-19(21)23-7-8-25(18)20(24-17)16-5-6-22-12-16;19-15-14-16(20)21-7-9-24(14)17(22-15)13-6-8-23(10-13)18(25)26-11-12-4-2-1-3-5-12;1-4-9-5-8(2)6-10(7-9)11-3;1-3-4(2)5/h3-7,11,13-16,23H,10,12,17-18H2,1-2H3,(H2,29,30);4,8,10-13,18H,1,7,9,14H2,2-3H3,(H2,24,25);7-11,16,22H,5-6,12H2,1-2H3,(H2,21,23);1-5,7,9,13H,6,8,10-11H2,(H2,20,21);1,5-7H,2-3H3;3-4H,1H2,2H3/t23-;18-;16-;13-;;/m0000../s1.

What are the key properties of 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene?

1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene has a molecular weight of 1835.47 g/mol, XLogP of 16.67, 11 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene is sourced from PubChem (CID 159480670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).