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

C27H27N8O2+ — CID 89389616

IUPAC2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide
SMILESCC#CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccccc2C(=O)Nc2nccc(C)n2)=N1
InChIInChI=1S/C27H26N8O2/c1-3-8-23(36)34-15-7-6-11-21(34)24-22-17-29-14-16-35(22,28)25(32-24)19-9-4-5-10-20(19)26(37)33-27-30-13-12-18(2)31-27/h4-5,9-10,12-14,16-17,21H,6-7,11,15,28H2,1-2H3/p+1
InChIKeyGXOHQNNDNCMKQJ-UHFFFAOYSA-O
MW495.57 g/mol
LogP2.66
Rot. Bonds4

About 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

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 (PubChem CID 89389616) has the molecular formula C27H27N8O2+ and a molecular weight of 495.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide
PubChem CID89389616
Molecular FormulaC27H27N8O2+
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name2-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methylpyrimidin-2-yl)benzamide
SMILESCC#CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccccc2C(=O)Nc2nccc(C)n2)=N1
InChIInChI=1S/C27H26N8O2/c1-3-8-23(36)34-15-7-6-11-21(34)24-22-17-29-14-16-35(22,28)25(32-24)19-9-4-5-10-20(19)26(37)33-27-30-13-12-18(2)31-27/h4-5,9-10,12-14,16-17,21H,6-7,11,15,28H2,1-2H3/p+1
InChIKeyGXOHQNNDNCMKQJ-UHFFFAOYSA-O
XLogP2.66
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.66
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
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-(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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide
CID 90186263
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-[(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]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-(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
2-methyl-N-(4-methylpyrimidin-2-yl)benzamide
CID 132962288
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-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389106
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(N)C(c2ccccc2C(=O)Nc2nccc(C)n2)=N1.
What is the InChIKey of 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?
The InChIKey is GXOHQNNDNCMKQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N8O2/c1-3-8-23(36)34-15-7-6-11-21(34)24-22-17-29-14-16-35(22,28)25(32-24)19-9-4-5-10-20(19)26(37)33-27-30-13-12-18(2)31-27/h4-5,9-10,12-14,16-17,21H,6-7,11,15,28H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 495.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89389616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).