3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid

C23H22N6O6S2 — CID 134224973

IUPAC3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nccc(NC4(C(=O)O)CN(S(C)(=O)=O)C4)n3)c3cccnc32)cc1
InChIInChI=1S/C23H22N6O6S2/c1-15-5-7-16(8-6-15)37(34,35)29-12-18(17-4-3-10-25-21(17)29)20-24-11-9-19(26-20)27-23(22(30)31)13-28(14-23)36(2,32)33/h3-12H,13-14H2,1-2H3,(H,30,31)(H,24,26,27)
InChIKeyFHGYIWADVYZIKT-UHFFFAOYSA-N
MW542.60 g/mol
LogP1.55
Rot. Bonds7

About 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid

3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid (PubChem CID 134224973) has the molecular formula C23H22N6O6S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid
PubChem CID134224973
Molecular FormulaC23H22N6O6S2
Molecular Weight542.60 g/mol
Exact Mass542.10
IUPAC Name3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nccc(NC4(C(=O)O)CN(S(C)(=O)=O)C4)n3)c3cccnc32)cc1
InChIInChI=1S/C23H22N6O6S2/c1-15-5-7-16(8-6-15)37(34,35)29-12-18(17-4-3-10-25-21(17)29)20-24-11-9-19(26-20)27-23(22(30)31)13-28(14-23)36(2,32)33/h3-12H,13-14H2,1-2H3,(H,30,31)(H,24,26,27)
InChIKeyFHGYIWADVYZIKT-UHFFFAOYSA-N
XLogP1.55
TPSA164.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid?
The IUPAC name of 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid (CID 134224973) is 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nccc(NC4(C(=O)O)CN(S(C)(=O)=O)C4)n3)c3cccnc32)cc1.
What is the InChIKey of 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid?
The InChIKey is FHGYIWADVYZIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6S2/c1-15-5-7-16(8-6-15)37(34,35)29-12-18(17-4-3-10-25-21(17)29)20-24-11-9-19(26-20)27-23(22(30)31)13-28(14-23)36(2,32)33/h3-12H,13-14H2,1-2H3,(H,30,31)(H,24,26,27).
What are the key properties of 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid?
3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid has a molecular weight of 542.60 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid is sourced from PubChem (CID 134224973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).