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

C29H32N6O3S — CID 71143605

IUPAC5-(piperidin-3-ylmethylamino)-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(NCC6CCCNC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-8-5-20(6-9-23)25-15-32-28-27(34-25)26(16-33-28)35-17-21-12-22(7-10-24(21)29(35)36)31-14-19-4-3-11-30-13-19/h5-10,12,15-16,18-19,30-31H,3-4,11,13-14,17H2,1-2H3,(H,32,33)
InChIKeyYCXFPQFALAHICU-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.38
Rot. Bonds7

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

5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143605) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143605
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC Name5-(piperidin-3-ylmethylamino)-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(NCC6CCCNC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-8-5-20(6-9-23)25-15-32-28-27(34-25)26(16-33-28)35-17-21-12-22(7-10-24(21)29(35)36)31-14-19-4-3-11-30-13-19/h5-10,12,15-16,18-19,30-31H,3-4,11,13-14,17H2,1-2H3,(H,32,33)
InChIKeyYCXFPQFALAHICU-UHFFFAOYSA-N
XLogP4.38
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143605) is 5-(piperidin-3-ylmethylamino)-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-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-(piperidin-3-ylmethylamino)-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(NCC6CCCNC6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is YCXFPQFALAHICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-18(2)39(37,38)23-8-5-20(6-9-23)25-15-32-28-27(34-25)26(16-33-28)35-17-21-12-22(7-10-24(21)29(35)36)31-14-19-4-3-11-30-13-19/h5-10,12,15-16,18-19,30-31H,3-4,11,13-14,17H2,1-2H3,(H,32,33).
What are the key properties of 5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-(piperidin-3-ylmethylamino)-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 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).