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

C27H26N7O3+ — CID 89389245

IUPAC4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)=N1
InChIInChI=1S/C27H25N7O3/c1-3-5-24(35)33-14-4-6-21(33)25-22-17-29-13-15-34(22,28)26(32-25)18-7-9-19(10-8-18)27(36)31-23-16-20(37-2)11-12-30-23/h7-13,15-17,21H,4,6,14,28H2,1-2H3/p+1
InChIKeyOQYGYKOYSSHCHO-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]-N-(4-methoxy-2-pyridinyl)benzamide

4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 89389245) 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]-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
PubChem CID89389245
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]-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)=N1
InChIInChI=1S/C27H25N7O3/c1-3-5-24(35)33-14-4-6-21(33)25-22-17-29-13-15-34(22,28)26(32-25)18-7-9-19(10-8-18)27(36)31-23-16-20(37-2)11-12-30-23/h7-13,15-17,21H,4,6,14,28H2,1-2H3/p+1
InChIKeyOQYGYKOYSSHCHO-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'}

Analyze 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-(4-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide (CID 89389245) is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide.
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]-N-(4-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide is CC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)=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]-N-(4-methoxy-2-pyridinyl)benzamide?
The InChIKey is OQYGYKOYSSHCHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N7O3/c1-3-5-24(35)33-14-4-6-21(33)25-22-17-29-13-15-34(22,28)26(32-25)18-7-9-19(10-8-18)27(36)31-23-16-20(37-2)11-12-30-23/h7-13,15-17,21H,4,6,14,28H2,1-2H3/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]-N-(4-methoxy-2-pyridinyl)benzamide?
4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide 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]-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 89389245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).