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

C29H32N6O3S — CID 71154886

IUPAC5-[4-(aminomethyl)piperidin-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(N6CCC(CN)CC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-6-3-20(4-7-23)25-15-31-28-27(33-25)26(16-32-28)35-17-21-13-22(5-8-24(21)29(35)36)34-11-9-19(14-30)10-12-34/h3-8,13,15-16,18-19H,9-12,14,17,30H2,1-2H3,(H,31,32)
InChIKeyWEVMRGDYQLWISX-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.14
Rot. Bonds6

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

5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71154886) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71154886
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC Name5-[4-(aminomethyl)piperidin-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(N6CCC(CN)CC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-6-3-20(4-7-23)25-15-31-28-27(33-25)26(16-32-28)35-17-21-13-22(5-8-24(21)29(35)36)34-11-9-19(14-30)10-12-34/h3-8,13,15-16,18-19H,9-12,14,17,30H2,1-2H3,(H,31,32)
InChIKeyWEVMRGDYQLWISX-UHFFFAOYSA-N
XLogP4.14
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)piperidin-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-[4-(aminomethyl)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71154886) is 5-[4-(aminomethyl)piperidin-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-[4-(aminomethyl)piperidin-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-[4-(aminomethyl)piperidin-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(N6CCC(CN)CC6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is WEVMRGDYQLWISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-6-3-20(4-7-23)25-15-31-28-27(33-25)26(16-32-28)35-17-21-13-22(5-8-24(21)29(35)36)34-11-9-19(14-30)10-12-34/h3-8,13,15-16,18-19H,9-12,14,17,30H2,1-2H3,(H,31,32).
What are the key properties of 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-[4-(aminomethyl)piperidin-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 544.68 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)piperidin-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 71154886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).