4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide

C26H23N7O2 — CID 126505641

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1ncc2c(N)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)cn12
InChIInChI=1S/C26H23N7O2/c1-2-6-23(34)32-14-5-7-20(32)25-29-15-21-24(27)30-19(16-33(21)25)17-9-11-18(12-10-17)26(35)31-22-8-3-4-13-28-22/h3-4,8-13,15-16,20H,5,7,14H2,1H3,(H2,27,30)(H,28,31,35)/t20-/m0/s1
InChIKeyQJRXYPDAABVJLT-FQEVSTJZSA-N
MW465.52 g/mol
LogP3.31
Rot. Bonds4

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide (PubChem CID 126505641) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide
PubChem CID126505641
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1ncc2c(N)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)cn12
InChIInChI=1S/C26H23N7O2/c1-2-6-23(34)32-14-5-7-20(32)25-29-15-21-24(27)30-19(16-33(21)25)17-9-11-18(12-10-17)26(35)31-22-8-3-4-13-28-22/h3-4,8-13,15-16,20H,5,7,14H2,1H3,(H2,27,30)(H,28,31,35)/t20-/m0/s1
InChIKeyQJRXYPDAABVJLT-FQEVSTJZSA-N
XLogP3.31
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.31
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-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307208
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;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-phenylbenzamide
CID 139304195
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-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide
CID 164970533
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
3-amino-2-(1-prop-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307673
4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
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

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-6-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide (CID 126505641) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCC[C@H]1c1ncc2c(N)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)cn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is QJRXYPDAABVJLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-2-6-23(34)32-14-5-7-20(32)25-29-15-21-24(27)30-19(16-33(21)25)17-9-11-18(12-10-17)26(35)31-22-8-3-4-13-28-22/h3-4,8-13,15-16,20H,5,7,14H2,1H3,(H2,27,30)(H,28,31,35)/t20-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 465.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-6-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 126505641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).