1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C27H32N5O+ — CID 87390804

IUPAC1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)C(N)C1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1
InChIInChI=1S/C27H32N5O/c1-18(2)25(28)21-13-22(14-21)26-24-16-30-11-12-32(24,29)27(31-26)20-9-6-10-23(15-20)33-17-19-7-4-3-5-8-19/h3-12,15-16,18,21-22,25H,13-14,17,28-29H2,1-2H3/q+1
InChIKeyFTYJFIPCDXTYQZ-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.49
Rot. Bonds7

About 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87390804) has the molecular formula C27H32N5O+ and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87390804
Molecular FormulaC27H32N5O+
Molecular Weight442.59 g/mol
Exact Mass442.26
IUPAC Name1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)C(N)C1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1
InChIInChI=1S/C27H32N5O/c1-18(2)25(28)21-13-22(14-21)26-24-16-30-11-12-32(24,29)27(31-26)20-9-6-10-23(15-20)33-17-19-7-4-3-5-8-19/h3-12,15-16,18,21-22,25H,13-14,17,28-29H2,1-2H3/q+1
InChIKeyFTYJFIPCDXTYQZ-UHFFFAOYSA-N
XLogP4.49
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

cis-1-(3-(Benzyloxy)phenyl)-3-(3-((methyl(piperazin-1-yl)amino)methyl)cyclobutyl)-1,8a-dihydroimidazo[1,5-a]pyrazin-8-amine
CID 44438940
1-(Cyclobutadienyl)-3-[4-(2-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87202965
1-(Cyclobutadienyl)-3-[3-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87202986
1-(Cyclobutadienyl)-3-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87203029
1-(Cyclobutadienyl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390781
1-(Cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390934
1-(Cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390966
3-(3-Phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390976
1-(Cyclobutadienyl)-3-(4-fluoro-3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390977
1-(Cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391137
1-(Cyclobutadienyl)-3-[3-[(3,4,5-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391153
1-(Cyclobutadienyl)-3-[3-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391160

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87390804) is 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is CC(C)C(N)C1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1.
What is the InChIKey of 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is FTYJFIPCDXTYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O/c1-18(2)25(28)21-13-22(14-21)26-24-16-30-11-12-32(24,29)27(31-26)20-9-6-10-23(15-20)33-17-19-7-4-3-5-8-19/h3-12,15-16,18,21-22,25H,13-14,17,28-29H2,1-2H3/q+1.
What are the key properties of 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 442.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-amino-2-methylpropyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87390804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).