5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

C16H22N8O — CID 45215981

IUPAC5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESCC(Nc1nc2nonc2nc1N1CCCCCC1)c1cnn(C)c1
InChIInChI=1S/C16H22N8O/c1-11(12-9-17-23(2)10-12)18-15-16(24-7-5-3-4-6-8-24)20-14-13(19-15)21-25-22-14/h9-11H,3-8H2,1-2H3,(H,18,19,21)
InChIKeyYZPZVTDSCDBVLV-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.30
Rot. Bonds4

About 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (PubChem CID 45215981) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
PubChem CID45215981
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESCC(Nc1nc2nonc2nc1N1CCCCCC1)c1cnn(C)c1
InChIInChI=1S/C16H22N8O/c1-11(12-9-17-23(2)10-12)18-15-16(24-7-5-3-4-6-8-24)20-14-13(19-15)21-25-22-14/h9-11H,3-8H2,1-2H3,(H,18,19,21)
InChIKeyYZPZVTDSCDBVLV-UHFFFAOYSA-N
XLogP2.30
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (CID 45215981) is 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is CC(Nc1nc2nonc2nc1N1CCCCCC1)c1cnn(C)c1.
What is the InChIKey of 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The InChIKey is YZPZVTDSCDBVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O/c1-11(12-9-17-23(2)10-12)18-15-16(24-7-5-3-4-6-8-24)20-14-13(19-15)21-25-22-14/h9-11H,3-8H2,1-2H3,(H,18,19,21).
What are the key properties of 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine has a molecular weight of 342.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 45215981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).