5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile

C14H20N6O — CID 166465160

IUPAC5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3nc(N)cnc3C#N)CC2)[C@@H]1N
InChIInChI=1S/C14H20N6O/c1-9-12(17)14(8-21-9)2-4-20(5-3-14)13-10(6-15)18-7-11(16)19-13/h7,9,12H,2-5,8,17H2,1H3,(H2,16,19)/t9-,12+/m0/s1
InChIKeyRMSDZKUMJPEZGI-JOYOIKCWSA-N
MW288.35 g/mol
LogP0.26
Rot. Bonds1

About 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile

5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile (PubChem CID 166465160) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile
PubChem CID166465160
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3nc(N)cnc3C#N)CC2)[C@@H]1N
InChIInChI=1S/C14H20N6O/c1-9-12(17)14(8-21-9)2-4-20(5-3-14)13-10(6-15)18-7-11(16)19-13/h7,9,12H,2-5,8,17H2,1H3,(H2,16,19)/t9-,12+/m0/s1
InChIKeyRMSDZKUMJPEZGI-JOYOIKCWSA-N
XLogP0.26
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile (CID 166465160) is 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile is C[C@@H]1OCC2(CCN(c3nc(N)cnc3C#N)CC2)[C@@H]1N.
What is the InChIKey of 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile?
The InChIKey is RMSDZKUMJPEZGI-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H20N6O/c1-9-12(17)14(8-21-9)2-4-20(5-3-14)13-10(6-15)18-7-11(16)19-13/h7,9,12H,2-5,8,17H2,1H3,(H2,16,19)/t9-,12+/m0/s1.
What are the key properties of 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile?
5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 166465160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).