2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol

C18H24N8O3S — CID 50995342

IUPAC2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(NCCO)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C18H24N8O3S/c1-30(28,29)26-7-2-3-12(11-26)23-16-13(9-22-18(25-16)20-6-8-27)15-10-21-17-14(24-15)4-5-19-17/h4-5,9-10,12,27H,2-3,6-8,11H2,1H3,(H,19,21)(H2,20,22,23,25)/t12-/m0/s1
InChIKeyZPMOMQNJSGBBAD-LBPRGKRZSA-N
MW432.51 g/mol
LogP0.65
Rot. Bonds7

About 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol

2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol (PubChem CID 50995342) has the molecular formula C18H24N8O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol
PubChem CID50995342
Molecular FormulaC18H24N8O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(NCCO)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C18H24N8O3S/c1-30(28,29)26-7-2-3-12(11-26)23-16-13(9-22-18(25-16)20-6-8-27)15-10-21-17-14(24-15)4-5-19-17/h4-5,9-10,12,27H,2-3,6-8,11H2,1H3,(H,19,21)(H2,20,22,23,25)/t12-/m0/s1
InChIKeyZPMOMQNJSGBBAD-LBPRGKRZSA-N
XLogP0.65
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol (CID 50995342) is 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol is CS(=O)(=O)N1CCC[C@H](Nc2nc(NCCO)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol?
The InChIKey is ZPMOMQNJSGBBAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N8O3S/c1-30(28,29)26-7-2-3-12(11-26)23-16-13(9-22-18(25-16)20-6-8-27)15-10-21-17-14(24-15)4-5-19-17/h4-5,9-10,12,27H,2-3,6-8,11H2,1H3,(H,19,21)(H2,20,22,23,25)/t12-/m0/s1.
What are the key properties of 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol?
2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol has a molecular weight of 432.51 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 50995342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).