7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine

C24H19N6S+ — CID 87101743

IUPAC7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine
SMILESCNc1cc(-c2cccs2)nc2cc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)ccc12
InChIInChI=1S/C24H19N6S/c1-26-18-13-20(22-6-3-11-31-22)28-19-12-16(7-8-17(18)19)24-29-23(15-4-2-5-15)21-14-27-9-10-30(21,24)25/h2-14H,25H2,1H3,(H,26,28)/q+1
InChIKeyAMURWAFFWPWAOL-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.72
Rot. Bonds4

About 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine

7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine (PubChem CID 87101743) has the molecular formula C24H19N6S+ and a molecular weight of 423.53 g/mol. Its IUPAC name is 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine.

Molecular Properties

Compound Name7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine
PubChem CID87101743
Molecular FormulaC24H19N6S+
Molecular Weight423.53 g/mol
Exact Mass423.14
IUPAC Name7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine
SMILESCNc1cc(-c2cccs2)nc2cc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)ccc12
InChIInChI=1S/C24H19N6S/c1-26-18-13-20(22-6-3-11-31-22)28-19-12-16(7-8-17(18)19)24-29-23(15-4-2-5-15)21-14-27-9-10-30(21,24)25/h2-14H,25H2,1H3,(H,26,28)/q+1
InChIKeyAMURWAFFWPWAOL-UHFFFAOYSA-N
XLogP4.72
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.72
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-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102110
4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102824
1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87657521
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
phenyl N-(2-thiophen-2-ylquinolin-4-yl)carbamate
CID 54068407
4-phenyl-2-thiophen-2-ylquinoline
CID 8966250
[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
N-methyl-2-propan-2-yl-6-thiophen-2-ylpyrimidin-4-amine
CID 80952028
N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine
CID 90884090
6-methyl-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 86004329
2,4-dimethyl-6-thiophen-2-ylpyrimidine
CID 15626100
(3-thiophen-2-ylisoquinolin-1-yl)hydrazine
CID 119085094

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine?
The IUPAC name of 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine (CID 87101743) is 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine.
What is the SMILES notation for 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine?
The canonical SMILES for 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine is CNc1cc(-c2cccs2)nc2cc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)ccc12.
What is the InChIKey of 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine?
The InChIKey is AMURWAFFWPWAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N6S/c1-26-18-13-20(22-6-3-11-31-22)28-19-12-16(7-8-17(18)19)24-29-23(15-4-2-5-15)21-14-27-9-10-30(21,24)25/h2-14H,25H2,1H3,(H,26,28)/q+1.
What are the key properties of 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine?
7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine has a molecular weight of 423.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine is sourced from PubChem (CID 87101743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).