5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C27H28N6O3S — CID 71143613

IUPAC5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCNCC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C27H28N6O3S/c1-17(2)37(35,36)21-6-3-18(4-7-21)23-14-29-26-25(31-23)24(15-30-26)33-16-19-13-20(5-8-22(19)27(33)34)32-11-9-28-10-12-32/h3-8,13-15,17,28H,9-12,16H2,1-2H3,(H,29,30)
InChIKeyQUEQEOVHPQOVPR-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.38
Rot. Bonds5

About 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143613) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143613
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCNCC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C27H28N6O3S/c1-17(2)37(35,36)21-6-3-18(4-7-21)23-14-29-26-25(31-23)24(15-30-26)33-16-19-13-20(5-8-22(19)27(33)34)32-11-9-28-10-12-32/h3-8,13-15,17,28H,9-12,16H2,1-2H3,(H,29,30)
InChIKeyQUEQEOVHPQOVPR-UHFFFAOYSA-N
XLogP3.38
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143613) is 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCNCC6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is QUEQEOVHPQOVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-17(2)37(35,36)21-6-3-18(4-7-21)23-14-29-26-25(31-23)24(15-30-26)33-16-19-13-20(5-8-22(19)27(33)34)32-11-9-28-10-12-32/h3-8,13-15,17,28H,9-12,16H2,1-2H3,(H,29,30).
What are the key properties of 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 516.63 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperazin-1-yl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).