6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C27H29N5O4S — CID 71143532

IUPAC6-[2-(dimethylamino)ethoxy]-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(N4Cc5ccc(OCCN(C)C)cc5C4=O)c3n2)cc1
InChIInChI=1S/C27H29N5O4S/c1-17(2)37(34,35)21-9-6-18(7-10-21)23-14-28-26-25(30-23)24(15-29-26)32-16-19-5-8-20(13-22(19)27(32)33)36-12-11-31(3)4/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,28,29)
InChIKeyIBWBXSJPPXJDIE-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.91
Rot. Bonds8

About 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143532) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143532
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name6-[2-(dimethylamino)ethoxy]-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(N4Cc5ccc(OCCN(C)C)cc5C4=O)c3n2)cc1
InChIInChI=1S/C27H29N5O4S/c1-17(2)37(34,35)21-9-6-18(7-10-21)23-14-28-26-25(30-23)24(15-29-26)32-16-19-5-8-20(13-22(19)27(32)33)36-12-11-31(3)4/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,28,29)
InChIKeyIBWBXSJPPXJDIE-UHFFFAOYSA-N
XLogP3.91
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143532) is 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-[2-(dimethylamino)ethoxy]-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(N4Cc5ccc(OCCN(C)C)cc5C4=O)c3n2)cc1.
What is the InChIKey of 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is IBWBXSJPPXJDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-17(2)37(34,35)21-9-6-18(7-10-21)23-14-28-26-25(30-23)24(15-29-26)32-16-19-5-8-20(13-22(19)27(32)33)36-12-11-31(3)4/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,28,29).
What are the key properties of 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 519.63 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).