5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C28H20N6O3 — CID 5083380

IUPAC5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESc1ccc(Oc2ccc(Nc3nc4nonc4nc3Nc3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C28H20N6O3/c1-3-7-21(8-4-1)35-23-15-11-19(12-16-23)29-25-26(32-28-27(31-25)33-37-34-28)30-20-13-17-24(18-14-20)36-22-9-5-2-6-10-22/h1-18H,(H,29,31,33)(H,30,32,34)
InChIKeyAXSZYCSWIYITSF-UHFFFAOYSA-N
MW488.51 g/mol
LogP7.08
Rot. Bonds8

About 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 5083380) has the molecular formula C28H20N6O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID5083380
Molecular FormulaC28H20N6O3
Molecular Weight488.51 g/mol
Exact Mass488.16
IUPAC Name5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESc1ccc(Oc2ccc(Nc3nc4nonc4nc3Nc3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C28H20N6O3/c1-3-7-21(8-4-1)35-23-15-11-19(12-16-23)29-25-26(32-28-27(31-25)33-37-34-28)30-20-13-17-24(18-14-20)36-22-9-5-2-6-10-22/h1-18H,(H,29,31,33)(H,30,32,34)
InChIKeyAXSZYCSWIYITSF-UHFFFAOYSA-N
XLogP7.08
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 5083380) is 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is c1ccc(Oc2ccc(Nc3nc4nonc4nc3Nc3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is AXSZYCSWIYITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O3/c1-3-7-21(8-4-1)35-23-15-11-19(12-16-23)29-25-26(32-28-27(31-25)33-37-34-28)30-20-13-17-24(18-14-20)36-22-9-5-2-6-10-22/h1-18H,(H,29,31,33)(H,30,32,34).
What are the key properties of 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 488.51 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(4-phenoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 5083380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).