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

C13H18N6O3S — CID 46234565

IUPAC1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C13H18N6O3S/c1-23(21,22)19-6-2-3-9(8-19)16-13(20)18-11-7-15-12-10(17-11)4-5-14-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15)(H2,16,17,18,20)/t9-/m0/s1
InChIKeyZNUDIRQIKWXZKY-VIFPVBQESA-N
MW338.39 g/mol
LogP0.50
Rot. Bonds3

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

1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 46234565) has the molecular formula C13H18N6O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID46234565
Molecular FormulaC13H18N6O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C13H18N6O3S/c1-23(21,22)19-6-2-3-9(8-19)16-13(20)18-11-7-15-12-10(17-11)4-5-14-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15)(H2,16,17,18,20)/t9-/m0/s1
InChIKeyZNUDIRQIKWXZKY-VIFPVBQESA-N
XLogP0.50
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 46234565) is 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is ZNUDIRQIKWXZKY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N6O3S/c1-23(21,22)19-6-2-3-9(8-19)16-13(20)18-11-7-15-12-10(17-11)4-5-14-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15)(H2,16,17,18,20)/t9-/m0/s1.
What are the key properties of 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea has a molecular weight of 338.39 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 46234565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).