4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione

C58H55N15O8 — CID 159651881

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.O=C1CCC(=O)N1O.[2H]C#C
InChIInChI=1S/C26H23N7O2.C22H21N7O.C4H5NO3.C4H4O2.C2H2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;23-20-19-18(28-21(16-4-3-11-24-16)29(19)13-12-26-20)14-6-8-15(9-7-14)22(30)27-17-5-1-2-10-25-17;6-3-1-2-4(7)5(3)8;1-2-3-4(5)6;1-2/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);1-2,5-10,12-13,16,24H,3-4,11H2,(H2,23,26)(H,25,27,30);8H,1-2H2;1H3,(H,5,6);1-2H/t19-;16-;;;/m00.../s1/i;;;;1D
InChIKeyMRRCRDOCKUXQFQ-WBVKBFDYSA-N
MW1091.18 g/mol
LogP6.23
Rot. Bonds8

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione (PubChem CID 159651881) has the molecular formula C58H55N15O8 and a molecular weight of 1091.18 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione
PubChem CID159651881
Molecular FormulaC58H55N15O8
Molecular Weight1091.18 g/mol
Exact Mass1090.44
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.O=C1CCC(=O)N1O.[2H]C#C
InChIInChI=1S/C26H23N7O2.C22H21N7O.C4H5NO3.C4H4O2.C2H2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;23-20-19-18(28-21(16-4-3-11-24-16)29(19)13-12-26-20)14-6-8-15(9-7-14)22(30)27-17-5-1-2-10-25-17;6-3-1-2-4(7)5(3)8;1-2-3-4(5)6;1-2/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);1-2,5-10,12-13,16,24H,3-4,11H2,(H2,23,26)(H,25,27,30);8H,1-2H2;1H3,(H,5,6);1-2H/t19-;16-;;;/m00.../s1/i;;;;1D
InChIKeyMRRCRDOCKUXQFQ-WBVKBFDYSA-N
XLogP6.23
TPSA323.65 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.18
LogP ≤ 56.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione with MolForge

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Related Compounds

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;(2,5-dioxopyrrolidin-1-yl) but-2-ynoate
CID 157361227
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane
CID 165008323
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 159366533
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
CID 139304195
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 126505240
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 71225878
4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 155718109
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 71226325
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
[2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate
CID 146369455

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione (CID 159651881) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CC#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.O=C1CCC(=O)N1O.[2H]C#C.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is MRRCRDOCKUXQFQ-WBVKBFDYSA-N. The full InChI is InChI=1S/C26H23N7O2.C22H21N7O.C4H5NO3.C4H4O2.C2H2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;23-20-19-18(28-21(16-4-3-11-24-16)29(19)13-12-26-20)14-6-8-15(9-7-14)22(30)27-17-5-1-2-10-25-17;6-3-1-2-4(7)5(3)8;1-2-3-4(5)6;1-2/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35);1-2,5-10,12-13,16,24H,3-4,11H2,(H2,23,26)(H,25,27,30);8H,1-2H2;1H3,(H,5,6);1-2H/t19-;16-;;;/m00.../s1/i;;;;1D.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 1091.18 g/mol, XLogP of 6.23, 8 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 159651881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).