1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C27H24N6O2 — CID 165389052

IUPAC1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(Nc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H24N6O2/c1-2-7-22(34)32-16-6-10-21(32)27-31-23(24-26(28)29-15-17-33(24)27)25(35)18-11-13-20(14-12-18)30-19-8-4-3-5-9-19/h3-5,8-9,11-15,17,21,30H,6,10,16H2,1H3,(H2,28,29)/t21-/m0/s1
InChIKeyMYGBZNBYJYUIBZ-NRFANRHFSA-N
MW464.53 g/mol
LogP3.97
Rot. Bonds5

About 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 165389052) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID165389052
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(Nc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H24N6O2/c1-2-7-22(34)32-16-6-10-21(32)27-31-23(24-26(28)29-15-17-33(24)27)25(35)18-11-13-20(14-12-18)30-19-8-4-3-5-9-19/h3-5,8-9,11-15,17,21,30H,6,10,16H2,1H3,(H2,28,29)/t21-/m0/s1
InChIKeyMYGBZNBYJYUIBZ-NRFANRHFSA-N
XLogP3.97
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-phenylbenzamide
CID 139304195
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-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane
CID 142457361
1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 146255695
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
1-[2-[8-amino-1-[4-(pyridin-2-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 146255691
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-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-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-pyrrolidin-1-yl-3H-azepin-2-yl)benzamide
CID 166775459
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 165389052) is 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(Nc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is MYGBZNBYJYUIBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-7-22(34)32-16-6-10-21(32)27-31-23(24-26(28)29-15-17-33(24)27)25(35)18-11-13-20(14-12-18)30-19-8-4-3-5-9-19/h3-5,8-9,11-15,17,21,30H,6,10,16H2,1H3,(H2,28,29)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 464.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-amino-1-(4-anilinobenzoyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 165389052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).