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

C23H20N7O2+ — CID 89387520

IUPAC4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
SMILESN#Cc1ccnc(NC(=O)c2ccc(C3=NC(C4CCOC4)=C4C=NC=C[N+]34N)cc2)c1
InChIInChI=1S/C23H19N7O2/c24-12-15-5-7-27-20(11-15)28-23(31)17-3-1-16(2-4-17)22-29-21(18-6-10-32-14-18)19-13-26-8-9-30(19,22)25/h1-5,7-9,11,13,18H,6,10,14,25H2/p+1
InChIKeyRPSNSINFXBZJAZ-UHFFFAOYSA-O
MW426.46 g/mol
LogP2.46
Rot. Bonds4

About 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide

4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide (PubChem CID 89387520) has the molecular formula C23H20N7O2+ and a molecular weight of 426.46 g/mol. Its IUPAC name is 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
PubChem CID89387520
Molecular FormulaC23H20N7O2+
Molecular Weight426.46 g/mol
Exact Mass426.17
IUPAC Name4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
SMILESN#Cc1ccnc(NC(=O)c2ccc(C3=NC(C4CCOC4)=C4C=NC=C[N+]34N)cc2)c1
InChIInChI=1S/C23H19N7O2/c24-12-15-5-7-27-20(11-15)28-23(31)17-3-1-16(2-4-17)22-29-21(18-6-10-32-14-18)19-13-26-8-9-30(19,22)25/h1-5,7-9,11,13,18H,6,10,14,25H2/p+1
InChIKeyRPSNSINFXBZJAZ-UHFFFAOYSA-O
XLogP2.46
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.46
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'}

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Related Compounds

4-[4-amino-1-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283874
4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
CID 90186116
4-(4-amino-1-piperidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
CID 89389147
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-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387430
4-[4-amino-1-[(3R,6R)-6-(methoxymethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311536
4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387574
4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118356785
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-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283156
(2S,5R)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
CID 90283112
4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387257

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide (CID 89387520) is 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide is N#Cc1ccnc(NC(=O)c2ccc(C3=NC(C4CCOC4)=C4C=NC=C[N+]34N)cc2)c1.
What is the InChIKey of 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide?
The InChIKey is RPSNSINFXBZJAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N7O2/c24-12-15-5-7-27-20(11-15)28-23(31)17-3-1-16(2-4-17)22-29-21(18-6-10-32-14-18)19-13-26-8-9-30(19,22)25/h1-5,7-9,11,13,18H,6,10,14,25H2/p+1.
What are the key properties of 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide?
4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide has a molecular weight of 426.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide is sourced from PubChem (CID 89387520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).