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

C28H28N6O2S — CID 11511851

IUPAC3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCS(=O)(=O)N1CCC(Cc2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1
InChIInChI=1S/C28H28N6O2S/c1-37(35,36)33-14-11-19(12-15-33)17-25-32-26(27-28(29)30-13-16-34(25)27)22-8-7-21-9-10-23(31-24(21)18-22)20-5-3-2-4-6-20/h2-10,13,16,18-19H,11-12,14-15,17H2,1H3,(H2,29,30)
InChIKeyKZTUXAZYHYQTEQ-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.41
Rot. Bonds5

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

3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 11511851) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID11511851
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCS(=O)(=O)N1CCC(Cc2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1
InChIInChI=1S/C28H28N6O2S/c1-37(35,36)33-14-11-19(12-15-33)17-25-32-26(27-28(29)30-13-16-34(25)27)22-8-7-21-9-10-23(31-24(21)18-22)20-5-3-2-4-6-20/h2-10,13,16,18-19H,11-12,14-15,17H2,1H3,(H2,29,30)
InChIKeyKZTUXAZYHYQTEQ-UHFFFAOYSA-N
XLogP4.41
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (CID 11511851) is 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is CS(=O)(=O)N1CCC(Cc2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is KZTUXAZYHYQTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-37(35,36)33-14-11-19(12-15-33)17-25-32-26(27-28(29)30-13-16-34(25)27)22-8-7-21-9-10-23(31-24(21)18-22)20-5-3-2-4-6-20/h2-10,13,16,18-19H,11-12,14-15,17H2,1H3,(H2,29,30).
What are the key properties of 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 512.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 11511851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).