1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine

C29H29N7S — CID 163615088

IUPAC1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(N4CCN(S)CC4)C3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C29H29N7S/c30-28-27-26(21-7-6-20-8-9-24(32-25(20)18-21)19-4-2-1-3-5-19)33-29(36(27)11-10-31-28)22-16-23(17-22)34-12-14-35(37)15-13-34/h1-11,18,22-23,37H,12-17H2,(H2,30,31)
InChIKeyHJHIMZGGFCQZRS-UHFFFAOYSA-N
MW507.67 g/mol
LogP4.90
Rot. Bonds4

About 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine

1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 163615088) has the molecular formula C29H29N7S and a molecular weight of 507.67 g/mol. Its IUPAC name is 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID163615088
Molecular FormulaC29H29N7S
Molecular Weight507.67 g/mol
Exact Mass507.22
IUPAC Name1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(N4CCN(S)CC4)C3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C29H29N7S/c30-28-27-26(21-7-6-20-8-9-24(32-25(20)18-21)19-4-2-1-3-5-19)33-29(36(27)11-10-31-28)22-16-23(17-22)34-12-14-35(37)15-13-34/h1-11,18,22-23,37H,12-17H2,(H2,30,31)
InChIKeyHJHIMZGGFCQZRS-UHFFFAOYSA-N
XLogP4.90
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 58023045
7-[8-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
CID 143120587
3-[3-(diethylamino)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;3-[3-(dimethylamino)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;3-[3-(4-ethylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 160638646
4-[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]-N,N-dimethylpiperazine-1-carboxamide;(3R)-1-[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]pyrrolidin-3-ol;(3S)-1-[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]pyrrolidin-3-ol
CID 161145921
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(trideuteriomethyl)cyclobutan-1-ol
CID 52915009
3-[3-(nitrosomethyl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 143495204
3-[3-(dipropylamino)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 71095809
1-(4-methoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
CID 71763143
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(azetidin-1-yl)cyclobutan-1-ol
CID 70905162
3-[3-[ethenyl(ethyl)amino]cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 143495280
[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)cyclobutyl]oxidanium
CID 143120577
3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 71179461

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (CID 163615088) is 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is Nc1nccn2c(C3CC(N4CCN(S)CC4)C3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12.
What is the InChIKey of 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is HJHIMZGGFCQZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7S/c30-28-27-26(21-7-6-20-8-9-24(32-25(20)18-21)19-4-2-1-3-5-19)33-29(36(27)11-10-31-28)22-16-23(17-22)34-12-14-35(37)15-13-34/h1-11,18,22-23,37H,12-17H2,(H2,30,31).
What are the key properties of 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 507.67 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylquinolin-7-yl)-3-[3-(4-sulfanylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 163615088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).