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

C26H26N7O3+ — CID 89389676

IUPAC2-[4-amino-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2cc(OC)ccc2C(=O)Nc2ccccn2)=N1
InChIInChI=1S/C26H25N7O3/c1-3-23(34)32-13-6-7-20(32)24-21-16-28-12-14-33(21,27)25(31-24)19-15-17(36-2)9-10-18(19)26(35)30-22-8-4-5-11-29-22/h3-5,8-12,14-16,20H,1,6-7,13,27H2,2H3/p+1
InChIKeyUFEDZIKOJSZYNG-UHFFFAOYSA-O
MW484.54 g/mol
LogP2.74
Rot. Bonds6

About 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

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 (PubChem CID 89389676) has the molecular formula C26H26N7O3+ and a molecular weight of 484.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-amino-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
PubChem CID89389676
Molecular FormulaC26H26N7O3+
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name2-[4-amino-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2cc(OC)ccc2C(=O)Nc2ccccn2)=N1
InChIInChI=1S/C26H25N7O3/c1-3-23(34)32-13-6-7-20(32)24-21-16-28-12-14-33(21,27)25(31-24)19-15-17(36-2)9-10-18(19)26(35)30-22-8-4-5-11-29-22/h3-5,8-12,14-16,20H,1,6-7,13,27H2,2H3/p+1
InChIKeyUFEDZIKOJSZYNG-UHFFFAOYSA-O
XLogP2.74
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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-[(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
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-[(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
N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide
CID 89389221
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-[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-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 90311762
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-[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-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2cc(OC)ccc2C(=O)Nc2ccccn2)=N1.
What is the InChIKey of 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?
The InChIKey is UFEDZIKOJSZYNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N7O3/c1-3-23(34)32-13-6-7-20(32)24-21-16-28-12-14-33(21,27)25(31-24)19-15-17(36-2)9-10-18(19)26(35)30-22-8-4-5-11-29-22/h3-5,8-12,14-16,20H,1,6-7,13,27H2,2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 484.54 g/mol, XLogP of 2.74, 6 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-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 89389676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).