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

C24H23N5O3S — CID 71143582

IUPAC4-(aminomethyl)-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(N4Cc5c(CN)cccc5C4=O)c3n2)cc1
InChIInChI=1S/C24H23N5O3S/c1-14(2)33(31,32)17-8-6-15(7-9-17)20-11-26-23-22(28-20)21(12-27-23)29-13-19-16(10-25)4-3-5-18(19)24(29)30/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,26,27)
InChIKeyLWUXJSWABSKWCL-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.43
Rot. Bonds5

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

4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143582) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143582
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name4-(aminomethyl)-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(N4Cc5c(CN)cccc5C4=O)c3n2)cc1
InChIInChI=1S/C24H23N5O3S/c1-14(2)33(31,32)17-8-6-15(7-9-17)20-11-26-23-22(28-20)21(12-27-23)29-13-19-16(10-25)4-3-5-18(19)24(29)30/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,26,27)
InChIKeyLWUXJSWABSKWCL-UHFFFAOYSA-N
XLogP3.43
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143582) is 4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 4-(aminomethyl)-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(N4Cc5c(CN)cccc5C4=O)c3n2)cc1.
What is the InChIKey of 4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is LWUXJSWABSKWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-14(2)33(31,32)17-8-6-15(7-9-17)20-11-26-23-22(28-20)21(12-27-23)29-13-19-16(10-25)4-3-5-18(19)24(29)30/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,26,27).
What are the key properties of 4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 461.55 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).