[4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone

C23H21N6OS+ — CID 68710368

IUPAC[4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESN[N+]12C=CN=CC1=C(C1CCN(C(=O)c3ccsc3)CC1)N=C2C#Cc1cccnc1
InChIInChI=1S/C23H21N6OS/c24-29-12-9-26-15-20(29)22(27-21(29)4-3-17-2-1-8-25-14-17)18-5-10-28(11-6-18)23(30)19-7-13-31-16-19/h1-2,7-9,12-16,18H,5-6,10-11,24H2/q+1
InChIKeyXBHPWSLLXPOESD-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.92
Rot. Bonds2

About [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone

[4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 68710368) has the molecular formula C23H21N6OS+ and a molecular weight of 429.53 g/mol. Its IUPAC name is [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID68710368
Molecular FormulaC23H21N6OS+
Molecular Weight429.53 g/mol
Exact Mass429.15
IUPAC Name[4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESN[N+]12C=CN=CC1=C(C1CCN(C(=O)c3ccsc3)CC1)N=C2C#Cc1cccnc1
InChIInChI=1S/C23H21N6OS/c24-29-12-9-26-15-20(29)22(27-21(29)4-3-17-2-1-8-25-14-17)18-5-10-28(11-6-18)23(30)19-7-13-31-16-19/h1-2,7-9,12-16,18H,5-6,10-11,24H2/q+1
InChIKeyXBHPWSLLXPOESD-UHFFFAOYSA-N
XLogP2.92
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

thiophen-3-yl-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71786843
[(3R)-3-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 125000817
3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
CID 71222653
4-pyridin-3-yl-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131648546
4-[4-(thiophene-3-carbonyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181949
[3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 131643944
[(3R)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97422987
[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 71780427
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 119100261
[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376850
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 68710368) is [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone is N[N+]12C=CN=CC1=C(C1CCN(C(=O)c3ccsc3)CC1)N=C2C#Cc1cccnc1.
What is the InChIKey of [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is XBHPWSLLXPOESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N6OS/c24-29-12-9-26-15-20(29)22(27-21(29)4-3-17-2-1-8-25-14-17)18-5-10-28(11-6-18)23(30)19-7-13-31-16-19/h1-2,7-9,12-16,18H,5-6,10-11,24H2/q+1.
What are the key properties of [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
[4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 429.53 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 68710368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).