1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine

C36H42N12O3S — CID 70315386

IUPAC1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine
SMILESCC(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1.CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1
InChIInChI=1S/C19H22N6O.C17H20N6O2S/c1-13(26)25-9-4-5-14(12-25)22-18-15(6-3-8-20-18)17-11-21-16-7-10-24(2)19(16)23-17;1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-14-6-8-19-17(14)22-15/h3,6-8,10-11,14H,4-5,9,12H2,1-2H3,(H,20,22);2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,22)/t14-;12-/m00/s1
InChIKeySOXMVKNASBXWGF-UFRHTXTISA-N
MW722.88 g/mol
LogP4.31
Rot. Bonds7

About 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine

1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine (PubChem CID 70315386) has the molecular formula C36H42N12O3S and a molecular weight of 722.88 g/mol. Its IUPAC name is 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine
PubChem CID70315386
Molecular FormulaC36H42N12O3S
Molecular Weight722.88 g/mol
Exact Mass722.32
IUPAC Name1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine
SMILESCC(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1.CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1
InChIInChI=1S/C19H22N6O.C17H20N6O2S/c1-13(26)25-9-4-5-14(12-25)22-18-15(6-3-8-20-18)17-11-21-16-7-10-24(2)19(16)23-17;1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-14-6-8-19-17(14)22-15/h3,6-8,10-11,14H,4-5,9,12H2,1-2H3,(H,20,22);2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,22)/t14-;12-/m00/s1
InChIKeySOXMVKNASBXWGF-UFRHTXTISA-N
XLogP4.31
TPSA179.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine?
The IUPAC name of 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine (CID 70315386) is 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine.
What is the SMILES notation for 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine?
The canonical SMILES for 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine is CC(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1.CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1.
What is the InChIKey of 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine?
The InChIKey is SOXMVKNASBXWGF-UFRHTXTISA-N. The full InChI is InChI=1S/C19H22N6O.C17H20N6O2S/c1-13(26)25-9-4-5-14(12-25)22-18-15(6-3-8-20-18)17-11-21-16-7-10-24(2)19(16)23-17;1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-14-6-8-19-17(14)22-15/h3,6-8,10-11,14H,4-5,9,12H2,1-2H3,(H,20,22);2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,22)/t14-;12-/m00/s1.
What are the key properties of 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine?
1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine has a molecular weight of 722.88 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone;N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine is sourced from PubChem (CID 70315386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).