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

C27H26N7O3+ — CID 89389595

IUPAC4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)c(OC)c2)=N1
InChIInChI=1S/C27H25N7O3/c1-3-7-24(35)33-14-6-8-20(33)25-21-17-29-13-15-34(21,28)26(32-25)18-10-11-19(22(16-18)37-2)27(36)31-23-9-4-5-12-30-23/h4-5,9-13,15-17,20H,6,8,14,28H2,1-2H3/p+1
InChIKeyBJTVRCKNNWLVGB-UHFFFAOYSA-O
MW496.55 g/mol
LogP2.57
Rot. Bonds5

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

4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide (PubChem CID 89389595) has the molecular formula C27H26N7O3+ and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide
PubChem CID89389595
Molecular FormulaC27H26N7O3+
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC Name4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)c(OC)c2)=N1
InChIInChI=1S/C27H25N7O3/c1-3-7-24(35)33-14-6-8-20(33)25-21-17-29-13-15-34(21,28)26(32-25)18-10-11-19(22(16-18)37-2)27(36)31-23-9-4-5-12-30-23/h4-5,9-13,15-17,20H,6,8,14,28H2,1-2H3/p+1
InChIKeyBJTVRCKNNWLVGB-UHFFFAOYSA-O
XLogP2.57
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 89389240
2-[4-amino-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 89389676
4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]azepan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89389630
2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide
CID 89389616
4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
CID 89389262
4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387449
4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide
CID 90186229
4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide
CID 90186263
4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 90186165
4-[4-amino-1-[(6S,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 90283305
4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 90311762
4-[4-amino-1-(6-azaspiro[2.5]octan-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387365

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide (CID 89389595) is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)c(OC)c2)=N1.
What is the InChIKey of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The InChIKey is BJTVRCKNNWLVGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N7O3/c1-3-7-24(35)33-14-6-8-20(33)25-21-17-29-13-15-34(21,28)26(32-25)18-10-11-19(22(16-18)37-2)27(36)31-23-9-4-5-12-30-23/h4-5,9-13,15-17,20H,6,8,14,28H2,1-2H3/p+1.
What are the key properties of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide has a molecular weight of 496.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 89389595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).