4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide

C24H26N7O2+ — CID 118025662

IUPAC4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
SMILESCOC/C=C/CNCC1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)cc2)=N1
InChIInChI=1S/C24H25N7O2/c1-33-15-5-4-11-26-16-20-21-17-27-13-14-31(21,25)23(29-20)18-7-9-19(10-8-18)24(32)30-22-6-2-3-12-28-22/h2-10,12-14,17,26H,11,15-16,25H2,1H3/p+1/b5-4+
InChIKeyWTBXIYAFFSSNOJ-SNAWJCMRSA-O
MW444.52 g/mol
LogP2.34
Rot. Bonds9

About 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 118025662) has the molecular formula C24H26N7O2+ and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID118025662
Molecular FormulaC24H26N7O2+
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
SMILESCOC/C=C/CNCC1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)cc2)=N1
InChIInChI=1S/C24H25N7O2/c1-33-15-5-4-11-26-16-20-21-17-27-13-14-31(21,25)23(29-20)18-7-9-19(10-8-18)24(32)30-22-6-2-3-12-28-22/h2-10,12-14,17,26H,11,15-16,25H2,1H3/p+1/b5-4+
InChIKeyWTBXIYAFFSSNOJ-SNAWJCMRSA-O
XLogP2.34
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89389004
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
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-(6-azaspiro[2.5]octan-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387365
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-[(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-[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-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide
CID 89389595
4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387667
4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CID 89387527
4-[4-amino-1-[3-(methoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387532
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide (CID 118025662) is 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide is COC/C=C/CNCC1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)cc2)=N1.
What is the InChIKey of 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is WTBXIYAFFSSNOJ-SNAWJCMRSA-O. The full InChI is InChI=1S/C24H25N7O2/c1-33-15-5-4-11-26-16-20-21-17-27-13-14-31(21,25)23(29-20)18-7-9-19(10-8-18)24(32)30-22-6-2-3-12-28-22/h2-10,12-14,17,26H,11,15-16,25H2,1H3/p+1/b5-4+.
What are the key properties of 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 444.52 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 118025662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).