4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide

C27H24N6O2 — CID 139304195

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H24N6O2/c1-2-7-22(34)32-16-6-10-21(32)26-31-23(24-25(28)29-15-17-33(24)26)18-11-13-19(14-12-18)27(35)30-20-8-4-3-5-9-20/h3-5,8-9,11-15,17,21H,6,10,16H2,1H3,(H2,28,29)(H,30,35)/t21-/m0/s1
InChIKeyULLYUWLWLYIOCF-NRFANRHFSA-N
MW464.53 g/mol
LogP3.92
Rot. Bonds4

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide (PubChem CID 139304195) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 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-phenylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
PubChem CID139304195
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H24N6O2/c1-2-7-22(34)32-16-6-10-21(32)26-31-23(24-25(28)29-15-17-33(24)26)18-11-13-19(14-12-18)27(35)30-20-8-4-3-5-9-20/h3-5,8-9,11-15,17,21H,6,10,16H2,1H3,(H2,28,29)(H,30,35)/t21-/m0/s1
InChIKeyULLYUWLWLYIOCF-NRFANRHFSA-N
XLogP3.92
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-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-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-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane
CID 142457361
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
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
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
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
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

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-phenylbenzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide (CID 139304195) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide.
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-phenylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide?
The InChIKey is ULLYUWLWLYIOCF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-7-22(34)32-16-6-10-21(32)26-31-23(24-25(28)29-15-17-33(24)26)18-11-13-19(14-12-18)27(35)30-20-8-4-3-5-9-20/h3-5,8-9,11-15,17,21H,6,10,16H2,1H3,(H2,28,29)(H,30,35)/t21-/m0/s1.
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-phenylbenzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide has a molecular weight of 464.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylbenzamide is sourced from PubChem (CID 139304195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).