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

C29H32N6O3S — CID 71143637

IUPAC5-[methyl(piperidin-4-yl)amino]-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(N(C)C6CCNCC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-7-4-19(5-8-23)25-15-31-28-27(33-25)26(16-32-28)35-17-20-14-22(6-9-24(20)29(35)36)34(3)21-10-12-30-13-11-21/h4-9,14-16,18,21,30H,10-13,17H2,1-3H3,(H,31,32)
InChIKeyVNBDUIOLLSUTDK-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.16
Rot. Bonds6

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

5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143637) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143637
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC Name5-[methyl(piperidin-4-yl)amino]-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(N(C)C6CCNCC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-7-4-19(5-8-23)25-15-31-28-27(33-25)26(16-32-28)35-17-20-14-22(6-9-24(20)29(35)36)34(3)21-10-12-30-13-11-21/h4-9,14-16,18,21,30H,10-13,17H2,1-3H3,(H,31,32)
InChIKeyVNBDUIOLLSUTDK-UHFFFAOYSA-N
XLogP4.16
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143637) is 5-[methyl(piperidin-4-yl)amino]-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-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-[methyl(piperidin-4-yl)amino]-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(N(C)C6CCNCC6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is VNBDUIOLLSUTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-7-4-19(5-8-23)25-15-31-28-27(33-25)26(16-32-28)35-17-20-14-22(6-9-24(20)29(35)36)34(3)21-10-12-30-13-11-21/h4-9,14-16,18,21,30H,10-13,17H2,1-3H3,(H,31,32).
What are the key properties of 5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 544.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).