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

C25H26N6O3S — CID 71143568

IUPAC5-(2-aminoethylamino)-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(NCCN)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C25H26N6O3S/c1-15(2)35(33,34)19-6-3-16(4-7-19)21-12-28-24-23(30-21)22(13-29-24)31-14-17-11-18(27-10-9-26)5-8-20(17)25(31)32/h3-8,11-13,15,27H,9-10,14,26H2,1-2H3,(H,28,29)
InChIKeyMUKRTGKJSZDOKY-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.34
Rot. Bonds7

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

5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143568) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143568
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name5-(2-aminoethylamino)-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(NCCN)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C25H26N6O3S/c1-15(2)35(33,34)19-6-3-16(4-7-19)21-12-28-24-23(30-21)22(13-29-24)31-14-17-11-18(27-10-9-26)5-8-20(17)25(31)32/h3-8,11-13,15,27H,9-10,14,26H2,1-2H3,(H,28,29)
InChIKeyMUKRTGKJSZDOKY-UHFFFAOYSA-N
XLogP3.34
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143568) is 5-(2-aminoethylamino)-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-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-(2-aminoethylamino)-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(NCCN)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is MUKRTGKJSZDOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-15(2)35(33,34)19-6-3-16(4-7-19)21-12-28-24-23(30-21)22(13-29-24)31-14-17-11-18(27-10-9-26)5-8-20(17)25(31)32/h3-8,11-13,15,27H,9-10,14,26H2,1-2H3,(H,28,29).
What are the key properties of 5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 490.59 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).