[2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate

C26H23N7O3 — CID 146369455

IUPAC[2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate
SMILESCC#CC(=O)Oc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C26H23N7O3/c1-2-4-21(34)36-18-10-12-29-20(15-18)31-26(35)17-8-6-16(7-9-17)22-23-24(27)30-13-14-33(23)25(32-22)19-5-3-11-28-19/h6-10,12-15,19,28H,3,5,11H2,1H3,(H2,27,30)(H,29,31,35)/t19-/m0/s1
InChIKeyBVZJZVJVVHINAG-IBGZPJMESA-N
MW481.52 g/mol
LogP2.98
Rot. Bonds5

About [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate

[2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate (PubChem CID 146369455) has the molecular formula C26H23N7O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate.

Molecular Properties

Compound Name[2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate
PubChem CID146369455
Molecular FormulaC26H23N7O3
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name[2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate
SMILESCC#CC(=O)Oc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C26H23N7O3/c1-2-4-21(34)36-18-10-12-29-20(15-18)31-26(35)17-8-6-16(7-9-17)22-23-24(27)30-13-14-33(23)25(32-22)19-5-3-11-28-19/h6-10,12-15,19,28H,3,5,11H2,1H3,(H2,27,30)(H,29,31,35)/t19-/m0/s1
InChIKeyBVZJZVJVVHINAG-IBGZPJMESA-N
XLogP2.98
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate with MolForge

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Launch Full Analysis

Related Compounds

4-(8-amino-3-piperidin-2-ylimidazo[1,5-a]pyrazin-1-yl)-N-(4-fluoro-2-pyridinyl)benzamide
CID 71226257
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-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-1-yl)-N-(5-methyl-2-pyridinyl)benzamide;ethane
CID 145306186
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-piperidin-2-ylimidazo[1,5-a]pyrazin-1-yl)-N-pyridazin-3-ylbenzamide
CID 71226584
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-[(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-(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)-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-(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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 166775231
4-[8-amino-3-[(3R)-morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71225955

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate?
The IUPAC name of [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) is [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate.
What is the SMILES notation for [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate?
The canonical SMILES for [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate is CC#CC(=O)Oc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate?
The InChIKey is BVZJZVJVVHINAG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23N7O3/c1-2-4-21(34)36-18-10-12-29-20(15-18)31-26(35)17-8-6-16(7-9-17)22-23-24(27)30-13-14-33(23)25(32-22)19-5-3-11-28-19/h6-10,12-15,19,28H,3,5,11H2,1H3,(H2,27,30)(H,29,31,35)/t19-/m0/s1.
What are the key properties of [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate?
[2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate has a molecular weight of 481.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate is sourced from PubChem (CID 146369455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).