3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol

C23H19FN5OS+ — CID 87102234

IUPAC3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol
SMILESN[N+]12C=CN=CC1=C(C1CC(O)C1)N=C2c1ccc2ccc(-c3cccs3)nc2c1F
InChIInChI=1S/C23H19FN5OS/c24-20-16(5-3-13-4-6-17(27-22(13)20)19-2-1-9-31-19)23-28-21(14-10-15(30)11-14)18-12-26-7-8-29(18,23)25/h1-9,12,14-15,30H,10-11,25H2/q+1
InChIKeyVIVSPYHXNNPMGX-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.09
Rot. Bonds3

About 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol

3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol (PubChem CID 87102234) has the molecular formula C23H19FN5OS+ and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol
PubChem CID87102234
Molecular FormulaC23H19FN5OS+
Molecular Weight432.50 g/mol
Exact Mass432.13
IUPAC Name3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol
SMILESN[N+]12C=CN=CC1=C(C1CC(O)C1)N=C2c1ccc2ccc(-c3cccs3)nc2c1F
InChIInChI=1S/C23H19FN5OS/c24-20-16(5-3-13-4-6-17(27-22(13)20)19-2-1-9-31-19)23-28-21(14-10-15(30)11-14)18-12-26-7-8-29(18,23)25/h1-9,12,14-15,30H,10-11,25H2/q+1
InChIKeyVIVSPYHXNNPMGX-UHFFFAOYSA-N
XLogP4.09
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102348
4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102824
3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102110
(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
CID 87470196
8-fluoro-2-thiophen-2-ylquinoline
CID 142776739
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102483
1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 66676317
[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine
CID 87101743
4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87391245
3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
CID 66676437

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol?
The IUPAC name of 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol (CID 87102234) is 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol is N[N+]12C=CN=CC1=C(C1CC(O)C1)N=C2c1ccc2ccc(-c3cccs3)nc2c1F.
What is the InChIKey of 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol?
The InChIKey is VIVSPYHXNNPMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN5OS/c24-20-16(5-3-13-4-6-17(27-22(13)20)19-2-1-9-31-19)23-28-21(14-10-15(30)11-14)18-12-26-7-8-29(18,23)25/h1-9,12,14-15,30H,10-11,25H2/q+1.
What are the key properties of 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol?
3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol has a molecular weight of 432.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 87102234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).