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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride

C96H98BrCl5N20O12 — CID 160688134

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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride

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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 160688134) has the molecular formula C96H98BrCl5N20O12 and a molecular weight of 1981.14 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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride.

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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride
• PubChem CID: 160688134
• Molecular Formula: C96H98BrCl5N20O12
• Molecular Weight: 1981.14 g/mol
• Exact Mass: 1976.53
• 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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride
• SMILES: C=CC(=O)N1CC[C@H](c2nc(C#Cc3cc(C)cc(C)c3)c3c(N)nccn23)C1.Cl.NCc1nccnc1Cl.O=C(CCc1nccnc1Cl)[C@H]1CCN(C(=O)OCc2ccccc2)C1.O=C(O)[C@H]1CCN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CC[C@H](c2nc(Br)c3c(Cl)nccn23)C1.O=C(OCc1ccccc1)N1CC[C@H](c2ncc3c(Cl)nccn23)C1
• InChI: InChI=1S/C23H23N5O.C19H20ClN3O3.C18H16BrClN4O2.C18H17ClN4O2.C13H15NO4.C5H6ClN3.ClH/c1-4-20(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;20-18-16(21-9-10-22-18)6-7-17(24)15-8-11-23(12-15)19(25)26-13-14-4-2-1-3-5-14;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;19-16-15-10-21-17(23(15)9-7-20-16)14-6-8-22(11-14)18(24)25-12-13-4-2-1-3-5-13;15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10;6-5-4(3-7)8-1-2-9-5;/h4,8,10-13,18H,1,7,9,14H2,2-3H3,(H2,24,25);1-5,9-10,15H,6-8,11-13H2;1-5,7,9,13H,6,8,10-11H2;1-5,7,9-10,14H,6,8,11-12H2;1-5,11H,6-9H2,(H,15,16);1-2H,3,7H2;1H/t18-;15-;13-;14-;11-;;/m00000../s1
• InChIKey: GIMXOKISGQOGBO-OIXVDIMRSA-N
• XLogP: 16.64
• TPSA: 387.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.14
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride?

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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride (CID 160688134) 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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride.

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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride?

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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride is C=CC(=O)N1CC[C@H](c2nc(C#Cc3cc(C)cc(C)c3)c3c(N)nccn23)C1.Cl.NCc1nccnc1Cl.O=C(CCc1nccnc1Cl)[C@H]1CCN(C(=O)OCc2ccccc2)C1.O=C(O)[C@H]1CCN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CC[C@H](c2nc(Br)c3c(Cl)nccn23)C1.O=C(OCc1ccccc1)N1CC[C@H](c2ncc3c(Cl)nccn23)C1.

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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride?

The InChIKey is GIMXOKISGQOGBO-OIXVDIMRSA-N. The full InChI is InChI=1S/C23H23N5O.C19H20ClN3O3.C18H16BrClN4O2.C18H17ClN4O2.C13H15NO4.C5H6ClN3.ClH/c1-4-20(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;20-18-16(21-9-10-22-18)6-7-17(24)15-8-11-23(12-15)19(25)26-13-14-4-2-1-3-5-14;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;19-16-15-10-21-17(23(15)9-7-20-16)14-6-8-22(11-14)18(24)25-12-13-4-2-1-3-5-13;15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10;6-5-4(3-7)8-1-2-9-5;/h4,8,10-13,18H,1,7,9,14H2,2-3H3,(H2,24,25);1-5,9-10,15H,6-8,11-13H2;1-5,7,9,13H,6,8,10-11H2;1-5,7,9-10,14H,6,8,11-12H2;1-5,11H,6-9H2,(H,15,16);1-2H,3,7H2;1H/t18-;15-;13-;14-;11-;;/m00000../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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride?

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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 1981.14 g/mol, XLogP of 16.64, 18 rotatable bonds, 3 hydrogen bond donors, and 26 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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine;(3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 160688134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).