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

C16H22N8O — CID 42214302

IUPAC6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
SMILESCN(CCc1cn[nH]c1)c1nc2nonc2nc1N1CCCCCC1
InChIInChI=1S/C16H22N8O/c1-23(9-6-12-10-17-18-11-12)15-16(24-7-4-2-3-5-8-24)20-14-13(19-15)21-25-22-14/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyKGVQRXUUQJIYEN-UHFFFAOYSA-N
MW342.41 g/mol
LogP1.80
Rot. Bonds5

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

6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine (PubChem CID 42214302) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
PubChem CID42214302
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
SMILESCN(CCc1cn[nH]c1)c1nc2nonc2nc1N1CCCCCC1
InChIInChI=1S/C16H22N8O/c1-23(9-6-12-10-17-18-11-12)15-16(24-7-4-2-3-5-8-24)20-14-13(19-15)21-25-22-14/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyKGVQRXUUQJIYEN-UHFFFAOYSA-N
XLogP1.80
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine?
The IUPAC name of 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine (CID 42214302) is 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine is CN(CCc1cn[nH]c1)c1nc2nonc2nc1N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine?
The InChIKey is KGVQRXUUQJIYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O/c1-23(9-6-12-10-17-18-11-12)15-16(24-7-4-2-3-5-8-24)20-14-13(19-15)21-25-22-14/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine?
6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine has a molecular weight of 342.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 42214302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).