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

C22H26N6O — CID 45106454

IUPAC6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C22H26N6O/c1-11-3-4-17(5-12(11)2)23-19-20(26-22-21(25-19)27-29-28-22)24-18-15-7-13-6-14(9-15)10-16(18)8-13/h3-5,13-16,18H,6-10H2,1-2H3,(H,23,25,27)(H,24,26,28)
InChIKeyCZQOANCLDMVDFZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.61
Rot. Bonds4

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

6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 45106454) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID45106454
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C22H26N6O/c1-11-3-4-17(5-12(11)2)23-19-20(26-22-21(25-19)27-29-28-22)24-18-15-7-13-6-14(9-15)10-16(18)8-13/h3-5,13-16,18H,6-10H2,1-2H3,(H,23,25,27)(H,24,26,28)
InChIKeyCZQOANCLDMVDFZ-UHFFFAOYSA-N
XLogP4.61
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 45106454) is 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1ccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)cc1C.
What is the InChIKey of 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is CZQOANCLDMVDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-11-3-4-17(5-12(11)2)23-19-20(26-22-21(25-19)27-29-28-22)24-18-15-7-13-6-14(9-15)10-16(18)8-13/h3-5,13-16,18H,6-10H2,1-2H3,(H,23,25,27)(H,24,26,28).
What are the key properties of 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 390.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-adamantyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 45106454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).