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

C28H30N6O3S — CID 71143668

IUPAC5-(3-aminopiperidin-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(N4Cc5cc(N6CCCC(N)C6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C28H30N6O3S/c1-17(2)38(36,37)22-8-5-18(6-9-22)24-13-30-27-26(32-24)25(14-31-27)34-15-19-12-21(7-10-23(19)28(34)35)33-11-3-4-20(29)16-33/h5-10,12-14,17,20H,3-4,11,15-16,29H2,1-2H3,(H,30,31)
InChIKeyKBRVJERHSDCMFR-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.89
Rot. Bonds5

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

5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143668) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143668
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name5-(3-aminopiperidin-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(N4Cc5cc(N6CCCC(N)C6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C28H30N6O3S/c1-17(2)38(36,37)22-8-5-18(6-9-22)24-13-30-27-26(32-24)25(14-31-27)34-15-19-12-21(7-10-23(19)28(34)35)33-11-3-4-20(29)16-33/h5-10,12-14,17,20H,3-4,11,15-16,29H2,1-2H3,(H,30,31)
InChIKeyKBRVJERHSDCMFR-UHFFFAOYSA-N
XLogP3.89
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143668) is 5-(3-aminopiperidin-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 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-(3-aminopiperidin-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(N4Cc5cc(N6CCCC(N)C6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is KBRVJERHSDCMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-17(2)38(36,37)22-8-5-18(6-9-22)24-13-30-27-26(32-24)25(14-31-27)34-15-19-12-21(7-10-23(19)28(34)35)33-11-3-4-20(29)16-33/h5-10,12-14,17,20H,3-4,11,15-16,29H2,1-2H3,(H,30,31).
What are the key properties of 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-(3-aminopiperidin-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 530.65 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopiperidin-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 71143668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).