1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

C13H18N6O3S — CID 46234403

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C13H18N6O3S/c1-23(21,22)19-6-3-9(4-7-19)16-13(20)18-11-8-15-12-10(17-11)2-5-14-12/h2,5,8-9H,3-4,6-7H2,1H3,(H,14,15)(H2,16,17,18,20)
InChIKeyAPGTVHPARWDUFA-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.50
Rot. Bonds3

About 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 46234403) has the molecular formula C13H18N6O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID46234403
Molecular FormulaC13H18N6O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C13H18N6O3S/c1-23(21,22)19-6-3-9(4-7-19)16-13(20)18-11-8-15-12-10(17-11)2-5-14-12/h2,5,8-9H,3-4,6-7H2,1H3,(H,14,15)(H2,16,17,18,20)
InChIKeyAPGTVHPARWDUFA-UHFFFAOYSA-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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Related Compounds

1-{(3s)-1-[(2-Methylpropyl)sulfonyl]piperidin-3-Yl}-3-(5h-Pyrrolo[2,3-B]pyrazin-2-Yl)urea
CID 59363349
4-((S)-1-methanesulfonyl-piperidin-3-ylamino)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-pyrimidin-2-ol
CID 50995341
N*4*-((S)-1-methanesulfonyl-piperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-pyrimidine-2,4-diamine
CID 58177247
(R)-2-[4-((S)-1-methanesulfonyl-piperidin-3-ylamino)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-pyrimidin-2-ylamino]-butan-1-ol
CID 58177279
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine
CID 58177332
((S)-1-Methanesulfonyl-piperidin-3-yl)-[5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-pyrimidin-4-yl]-amine
CID 58177362
((S)-1-methanesulfonyl-piperidin-3-yl)-[2-(4-methyl-piperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-pyrimidin-4-yl]-amine
CID 69809432
1-(1-acetylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234405
1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234565
1-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234566
1-cyclohexyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46235625
1-[1-(2-cyano-acetyl)-piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-urea
CID 46235938

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 46234403) is 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is CS(=O)(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is APGTVHPARWDUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S/c1-23(21,22)19-6-3-9(4-7-19)16-13(20)18-11-8-15-12-10(17-11)2-5-14-12/h2,5,8-9H,3-4,6-7H2,1H3,(H,14,15)(H2,16,17,18,20).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-(1-methylsulfonylpiperidin-4-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-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 46234403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).