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

C26H26N6O3S — CID 71143559

IUPAC5-(azetidin-3-ylamino)-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(NC6CNC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C26H26N6O3S/c1-15(2)36(34,35)20-6-3-16(4-7-20)22-12-28-25-24(31-22)23(13-29-25)32-14-17-9-18(30-19-10-27-11-19)5-8-21(17)26(32)33/h3-9,12-13,15,19,27,30H,10-11,14H2,1-2H3,(H,28,29)
InChIKeyYWVBWBHEKHCMOB-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.35
Rot. Bonds6

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

5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143559) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143559
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name5-(azetidin-3-ylamino)-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(NC6CNC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C26H26N6O3S/c1-15(2)36(34,35)20-6-3-16(4-7-20)22-12-28-25-24(31-22)23(13-29-25)32-14-17-9-18(30-19-10-27-11-19)5-8-21(17)26(32)33/h3-9,12-13,15,19,27,30H,10-11,14H2,1-2H3,(H,28,29)
InChIKeyYWVBWBHEKHCMOB-UHFFFAOYSA-N
XLogP3.35
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143559) is 5-(azetidin-3-ylamino)-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-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-(azetidin-3-ylamino)-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(NC6CNC6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is YWVBWBHEKHCMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-15(2)36(34,35)20-6-3-16(4-7-20)22-12-28-25-24(31-22)23(13-29-25)32-14-17-9-18(30-19-10-27-11-19)5-8-21(17)26(32)33/h3-9,12-13,15,19,27,30H,10-11,14H2,1-2H3,(H,28,29).
What are the key properties of 5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 502.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).