3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine

C20H26N6O2S — CID 58177366

IUPAC3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIInChI=1S/C20H26N6O2S/c1-3-12-29(27,28)26-10-5-6-15(14-26)23-19-16(7-4-9-21-19)18-13-22-17-8-11-25(2)20(17)24-18/h4,7-9,11,13,15H,3,5-6,10,12,14H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyNGHIGROCBBJMPH-HNNXBMFYSA-N
MW414.54 g/mol
LogP2.65
Rot. Bonds6

About 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine

3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine (PubChem CID 58177366) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine
PubChem CID58177366
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIInChI=1S/C20H26N6O2S/c1-3-12-29(27,28)26-10-5-6-15(14-26)23-19-16(7-4-9-21-19)18-13-22-17-8-11-25(2)20(17)24-18/h4,7-9,11,13,15H,3,5-6,10,12,14H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyNGHIGROCBBJMPH-HNNXBMFYSA-N
XLogP2.65
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine?
The IUPAC name of 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine (CID 58177366) is 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine?
The canonical SMILES for 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine is CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1.
What is the InChIKey of 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine?
The InChIKey is NGHIGROCBBJMPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-3-12-29(27,28)26-10-5-6-15(14-26)23-19-16(7-4-9-21-19)18-13-22-17-8-11-25(2)20(17)24-18/h4,7-9,11,13,15H,3,5-6,10,12,14H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine?
3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine has a molecular weight of 414.54 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 58177366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).