3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine

C27H28N6O4S — CID 16679254

IUPAC3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn34)CC2)c1
InChIInChI=1S/C27H28N6O4S/c1-36-19-7-8-22(37-2)23(16-19)38(34,35)32-12-9-17(10-13-32)27-31-24(25-26(28)29-11-14-33(25)27)21-15-18-5-3-4-6-20(18)30-21/h3-8,11,14-17,30H,9-10,12-13H2,1-2H3,(H2,28,29)
InChIKeyJFFUVYGLWYBHGE-UHFFFAOYSA-N
MW532.63 g/mol
LogP4.05
Rot. Bonds6

About 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine

3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 16679254) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID16679254
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn34)CC2)c1
InChIInChI=1S/C27H28N6O4S/c1-36-19-7-8-22(37-2)23(16-19)38(34,35)32-12-9-17(10-13-32)27-31-24(25-26(28)29-11-14-33(25)27)21-15-18-5-3-4-6-20(18)30-21/h3-8,11,14-17,30H,9-10,12-13H2,1-2H3,(H2,28,29)
InChIKeyJFFUVYGLWYBHGE-UHFFFAOYSA-N
XLogP4.05
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine (CID 16679254) is 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine is COc1ccc(OC)c(S(=O)(=O)N2CCC(c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn34)CC2)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is JFFUVYGLWYBHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-36-19-7-8-22(37-2)23(16-19)38(34,35)32-12-9-17(10-13-32)27-31-24(25-26(28)29-11-14-33(25)27)21-15-18-5-3-4-6-20(18)30-21/h3-8,11,14-17,30H,9-10,12-13H2,1-2H3,(H2,28,29).
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine?
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 532.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 16679254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).