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

C28H30N6O3S — CID 71143595

IUPAC5-[3-(aminomethyl)pyrrolidin-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(N6CCC(CN)C6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C28H30N6O3S/c1-17(2)38(36,37)22-6-3-19(4-7-22)24-13-30-27-26(32-24)25(14-31-27)34-16-20-11-21(5-8-23(20)28(34)35)33-10-9-18(12-29)15-33/h3-8,11,13-14,17-18H,9-10,12,15-16,29H2,1-2H3,(H,30,31)
InChIKeyBLQJHPAGIWGBIL-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.75
Rot. Bonds6

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

5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143595) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143595
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name5-[3-(aminomethyl)pyrrolidin-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(N6CCC(CN)C6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C28H30N6O3S/c1-17(2)38(36,37)22-6-3-19(4-7-22)24-13-30-27-26(32-24)25(14-31-27)34-16-20-11-21(5-8-23(20)28(34)35)33-10-9-18(12-29)15-33/h3-8,11,13-14,17-18H,9-10,12,15-16,29H2,1-2H3,(H,30,31)
InChIKeyBLQJHPAGIWGBIL-UHFFFAOYSA-N
XLogP3.75
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143595) is 5-[3-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-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(N6CCC(CN)C6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is BLQJHPAGIWGBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-17(2)38(36,37)22-6-3-19(4-7-22)24-13-30-27-26(32-24)25(14-31-27)34-16-20-11-21(5-8-23(20)28(34)35)33-10-9-18(12-29)15-33/h3-8,11,13-14,17-18H,9-10,12,15-16,29H2,1-2H3,(H,30,31).
What are the key properties of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-[3-(aminomethyl)pyrrolidin-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 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pyrrolidin-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 71143595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).