1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone

C18H20N6O — CID 50996411

IUPAC1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C18H20N6O/c1-12(25)24-9-5-13(6-10-24)22-17-14(3-2-7-19-17)16-11-21-18-15(23-16)4-8-20-18/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,22)(H,20,21)
InChIKeyYKBQLVVJJHUKDV-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.44
Rot. Bonds3

About 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone

1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 50996411) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID50996411
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C18H20N6O/c1-12(25)24-9-5-13(6-10-24)22-17-14(3-2-7-19-17)16-11-21-18-15(23-16)4-8-20-18/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,22)(H,20,21)
InChIKeyYKBQLVVJJHUKDV-UHFFFAOYSA-N
XLogP2.44
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 50996411) is 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1.
What is the InChIKey of 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is YKBQLVVJJHUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12(25)24-9-5-13(6-10-24)22-17-14(3-2-7-19-17)16-11-21-18-15(23-16)4-8-20-18/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone?
1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 336.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 50996411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).