1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

C12H16N6O3S — CID 46234080

IUPAC1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCS(=O)(=O)N1CC[C@@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C12H16N6O3S/c1-22(20,21)18-5-3-8(7-18)15-12(19)17-10-6-14-11-9(16-10)2-4-13-11/h2,4,6,8H,3,5,7H2,1H3,(H,13,14)(H2,15,16,17,19)/t8-/m1/s1
InChIKeyFUSABQHHICPLFG-MRVPVSSYSA-N
MW324.37 g/mol
LogP0.11
Rot. Bonds3

About 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 46234080) has the molecular formula C12H16N6O3S and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID46234080
Molecular FormulaC12H16N6O3S
Molecular Weight324.37 g/mol
Exact Mass324.10
IUPAC Name1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCS(=O)(=O)N1CC[C@@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C12H16N6O3S/c1-22(20,21)18-5-3-8(7-18)15-12(19)17-10-6-14-11-9(16-10)2-4-13-11/h2,4,6,8H,3,5,7H2,1H3,(H,13,14)(H2,15,16,17,19)/t8-/m1/s1
InChIKeyFUSABQHHICPLFG-MRVPVSSYSA-N
XLogP0.11
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 46234080) is 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is CS(=O)(=O)N1CC[C@@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is FUSABQHHICPLFG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N6O3S/c1-22(20,21)18-5-3-8(7-18)15-12(19)17-10-6-14-11-9(16-10)2-4-13-11/h2,4,6,8H,3,5,7H2,1H3,(H,13,14)(H2,15,16,17,19)/t8-/m1/s1.
What are the key properties of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea has a molecular weight of 324.37 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 46234080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).