6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one

C16H19N7O3S — CID 50995341

IUPAC6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one
SMILESCS(=O)(=O)N1CCC[C@H](Nc2[nH]c(=O)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H19N7O3S/c1-27(25,26)23-6-2-3-10(9-23)20-14-11(7-19-16(24)22-14)13-8-18-15-12(21-13)4-5-17-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,19,20,22,24)/t10-/m0/s1
InChIKeyHPYIEWCWRQCQOL-JTQLQIEISA-N
MW389.44 g/mol
LogP0.54
Rot. Bonds4

About 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one

6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one (PubChem CID 50995341) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one
PubChem CID50995341
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one
SMILESCS(=O)(=O)N1CCC[C@H](Nc2[nH]c(=O)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H19N7O3S/c1-27(25,26)23-6-2-3-10(9-23)20-14-11(7-19-16(24)22-14)13-8-18-15-12(21-13)4-5-17-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,19,20,22,24)/t10-/m0/s1
InChIKeyHPYIEWCWRQCQOL-JTQLQIEISA-N
XLogP0.54
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one (CID 50995341) is 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one is CS(=O)(=O)N1CCC[C@H](Nc2[nH]c(=O)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one?
The InChIKey is HPYIEWCWRQCQOL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N7O3S/c1-27(25,26)23-6-2-3-10(9-23)20-14-11(7-19-16(24)22-14)13-8-18-15-12(21-13)4-5-17-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,19,20,22,24)/t10-/m0/s1.
What are the key properties of 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one?
6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one has a molecular weight of 389.44 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1H-pyrimidin-2-one is sourced from PubChem (CID 50995341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).