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

C27H17BrFN5S — CID 16753679

IUPAC3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(Sc3ccc(Br)cc3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12
InChIInChI=1S/C27H17BrFN5S/c28-18-8-10-19(11-9-18)35-27-33-24(25-26(30)31-14-15-34(25)27)20-12-6-17-7-13-21(32-23(17)22(20)29)16-4-2-1-3-5-16/h1-15H,(H2,30,31)
InChIKeyHFOZBZZWAVWOQM-UHFFFAOYSA-N
MW542.44 g/mol
LogP7.25
Rot. Bonds4

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

3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 16753679) has the molecular formula C27H17BrFN5S and a molecular weight of 542.44 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID16753679
Molecular FormulaC27H17BrFN5S
Molecular Weight542.44 g/mol
Exact Mass541.04
IUPAC Name3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(Sc3ccc(Br)cc3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12
InChIInChI=1S/C27H17BrFN5S/c28-18-8-10-19(11-9-18)35-27-33-24(25-26(30)31-14-15-34(25)27)20-12-6-17-7-13-21(32-23(17)22(20)29)16-4-2-1-3-5-16/h1-15H,(H2,30,31)
InChIKeyHFOZBZZWAVWOQM-UHFFFAOYSA-N
XLogP7.25
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (CID 16753679) is 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is Nc1nccn2c(Sc3ccc(Br)cc3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is HFOZBZZWAVWOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrFN5S/c28-18-8-10-19(11-9-18)35-27-33-24(25-26(30)31-14-15-34(25)27)20-12-6-17-7-13-21(32-23(17)22(20)29)16-4-2-1-3-5-16/h1-15H,(H2,30,31).
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 542.44 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 16753679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).