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

C36H34FN7O — CID 71763607

IUPAC1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCN1CCN(C2CC(c3nc(-c4ccc5c(Oc6ccccc6)cc(-c6ccccc6)nc5c4F)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C36H34FN7O/c1-42-16-18-43(19-17-42)25-20-24(21-25)36-41-33(34-35(38)39-14-15-44(34)36)28-13-12-27-30(45-26-10-6-3-7-11-26)22-29(40-32(27)31(28)37)23-8-4-2-5-9-23/h2-15,22,24-25H,16-21H2,1H3,(H2,38,39)
InChIKeyOATYZLINYMVFFJ-UHFFFAOYSA-N
MW599.71 g/mol
LogP6.62
Rot. Bonds6

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

1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 71763607) has the molecular formula C36H34FN7O and a molecular weight of 599.71 g/mol. Its IUPAC name is 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID71763607
Molecular FormulaC36H34FN7O
Molecular Weight599.71 g/mol
Exact Mass599.28
IUPAC Name1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCN1CCN(C2CC(c3nc(-c4ccc5c(Oc6ccccc6)cc(-c6ccccc6)nc5c4F)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C36H34FN7O/c1-42-16-18-43(19-17-42)25-20-24(21-25)36-41-33(34-35(38)39-14-15-44(34)36)28-13-12-27-30(45-26-10-6-3-7-11-26)22-29(40-32(27)31(28)37)23-8-4-2-5-9-23/h2-15,22,24-25H,16-21H2,1H3,(H2,38,39)
InChIKeyOATYZLINYMVFFJ-UHFFFAOYSA-N
XLogP6.62
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (CID 71763607) is 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is CN1CCN(C2CC(c3nc(-c4ccc5c(Oc6ccccc6)cc(-c6ccccc6)nc5c4F)c4c(N)nccn34)C2)CC1.
What is the InChIKey of 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is OATYZLINYMVFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O/c1-42-16-18-43(19-17-42)25-20-24(21-25)36-41-33(34-35(38)39-14-15-44(34)36)28-13-12-27-30(45-26-10-6-3-7-11-26)22-29(40-32(27)31(28)37)23-8-4-2-5-9-23/h2-15,22,24-25H,16-21H2,1H3,(H2,38,39).
What are the key properties of 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 599.71 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 71763607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).