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

C27H28N6O3S — CID 71143630

IUPAC6-(3-aminopyrrolidin-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(N4Cc5ccc(N6CCC(N)C6)cc5C4=O)c3n2)cc1
InChIInChI=1S/C27H28N6O3S/c1-16(2)37(35,36)21-7-4-17(5-8-21)23-12-29-26-25(31-23)24(13-30-26)33-14-18-3-6-20(11-22(18)27(33)34)32-10-9-19(28)15-32/h3-8,11-13,16,19H,9-10,14-15,28H2,1-2H3,(H,29,30)
InChIKeyYWSVJFTVOVQHKL-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.50
Rot. Bonds5

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

6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143630) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143630
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name6-(3-aminopyrrolidin-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(N4Cc5ccc(N6CCC(N)C6)cc5C4=O)c3n2)cc1
InChIInChI=1S/C27H28N6O3S/c1-16(2)37(35,36)21-7-4-17(5-8-21)23-12-29-26-25(31-23)24(13-30-26)33-14-18-3-6-20(11-22(18)27(33)34)32-10-9-19(28)15-32/h3-8,11-13,16,19H,9-10,14-15,28H2,1-2H3,(H,29,30)
InChIKeyYWSVJFTVOVQHKL-UHFFFAOYSA-N
XLogP3.50
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143630) is 6-(3-aminopyrrolidin-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 6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-(3-aminopyrrolidin-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(N4Cc5ccc(N6CCC(N)C6)cc5C4=O)c3n2)cc1.
What is the InChIKey of 6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is YWSVJFTVOVQHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-16(2)37(35,36)21-7-4-17(5-8-21)23-12-29-26-25(31-23)24(13-30-26)33-14-18-3-6-20(11-22(18)27(33)34)32-10-9-19(28)15-32/h3-8,11-13,16,19H,9-10,14-15,28H2,1-2H3,(H,29,30).
What are the key properties of 6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
6-(3-aminopyrrolidin-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 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopyrrolidin-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 71143630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).