3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile

C13H16N4O2 — CID 97349056

IUPAC3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N[C@H]1CCCC2(C1)OCCO2
InChIInChI=1S/C13H16N4O2/c14-9-11-12(16-5-4-15-11)17-10-2-1-3-13(8-10)18-6-7-19-13/h4-5,10H,1-3,6-8H2,(H,16,17)/t10-/m0/s1
InChIKeyIKEGUBSSBSJAGY-JTQLQIEISA-N
MW260.30 g/mol
LogP1.45
Rot. Bonds2

About 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile

3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile (PubChem CID 97349056) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile
PubChem CID97349056
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N[C@H]1CCCC2(C1)OCCO2
InChIInChI=1S/C13H16N4O2/c14-9-11-12(16-5-4-15-11)17-10-2-1-3-13(8-10)18-6-7-19-13/h4-5,10H,1-3,6-8H2,(H,16,17)/t10-/m0/s1
InChIKeyIKEGUBSSBSJAGY-JTQLQIEISA-N
XLogP1.45
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile (CID 97349056) is 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile is N#Cc1nccnc1N[C@H]1CCCC2(C1)OCCO2.
What is the InChIKey of 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is IKEGUBSSBSJAGY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O2/c14-9-11-12(16-5-4-15-11)17-10-2-1-3-13(8-10)18-6-7-19-13/h4-5,10H,1-3,6-8H2,(H,16,17)/t10-/m0/s1.
What are the key properties of 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile?
3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 97349056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).