5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline

C24H20N4O2S — CID 66763350

IUPAC5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc5cnccc45)c3n2)cc1
InChIInChI=1S/C24H20N4O2S/c1-15(2)31(29,30)18-8-6-16(7-9-18)22-14-27-24-23(28-22)21(13-26-24)20-5-3-4-17-12-25-11-10-19(17)20/h3-15H,1-2H3,(H,26,27)
InChIKeyRKIKJRAIDCINAM-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.02
Rot. Bonds4

About 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline

5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline (PubChem CID 66763350) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline.

Molecular Properties

Compound Name5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline
PubChem CID66763350
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc5cnccc45)c3n2)cc1
InChIInChI=1S/C24H20N4O2S/c1-15(2)31(29,30)18-8-6-16(7-9-18)22-14-27-24-23(28-22)21(13-26-24)20-5-3-4-17-12-25-11-10-19(17)20/h3-15H,1-2H3,(H,26,27)
InChIKeyRKIKJRAIDCINAM-UHFFFAOYSA-N
XLogP5.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline?
The IUPAC name of 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline (CID 66763350) is 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline.
What is the SMILES notation for 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline?
The canonical SMILES for 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc5cnccc45)c3n2)cc1.
What is the InChIKey of 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline?
The InChIKey is RKIKJRAIDCINAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-15(2)31(29,30)18-8-6-16(7-9-18)22-14-27-24-23(28-22)21(13-26-24)20-5-3-4-17-12-25-11-10-19(17)20/h3-15H,1-2H3,(H,26,27).
What are the key properties of 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline?
5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline has a molecular weight of 428.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]isoquinoline is sourced from PubChem (CID 66763350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).