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

C21H21F3N6O — CID 44522387

IUPAC6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC(F)(F)c1cccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)14-2-1-3-15(9-14)25-17-18(28-20-19(27-17)29-31-30-20)26-16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,9-13,16H,4-8H2,(H,25,27,29)(H,26,28,30)
InChIKeyAMQBNYRMQLOIED-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.01
Rot. Bonds4

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

6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 44522387) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID44522387
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC(F)(F)c1cccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)14-2-1-3-15(9-14)25-17-18(28-20-19(27-17)29-31-30-20)26-16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,9-13,16H,4-8H2,(H,25,27,29)(H,26,28,30)
InChIKeyAMQBNYRMQLOIED-UHFFFAOYSA-N
XLogP5.01
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.01
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-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 44522387) is 6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is FC(F)(F)c1cccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is AMQBNYRMQLOIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-21(23,24)14-2-1-3-15(9-14)25-17-18(28-20-19(27-17)29-31-30-20)26-16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,9-13,16H,4-8H2,(H,25,27,29)(H,26,28,30).
What are the key properties of 6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(2-adamantyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 430.43 g/mol, XLogP of 5.01, 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-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 44522387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).