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

C20H21ClN6O — CID 1354558

IUPAC6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESClc1ccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H21ClN6O/c21-14-1-3-15(4-2-14)22-17-18(25-20-19(24-17)26-28-27-20)23-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,22,24,26)(H,23,25,27)
InChIKeyBKNQRZWBMNFENG-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.65
Rot. Bonds4

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

6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 1354558) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID1354558
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESClc1ccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H21ClN6O/c21-14-1-3-15(4-2-14)22-17-18(25-20-19(24-17)26-28-27-20)23-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,22,24,26)(H,23,25,27)
InChIKeyBKNQRZWBMNFENG-UHFFFAOYSA-N
XLogP4.65
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.65
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-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 1354558) is 6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Clc1ccc(Nc2nc3nonc3nc2NC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is BKNQRZWBMNFENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c21-14-1-3-15(4-2-14)22-17-18(25-20-19(24-17)26-28-27-20)23-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,22,24,26)(H,23,25,27).
What are the key properties of 6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(2-adamantyl)-5-N-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 396.88 g/mol, XLogP of 4.65, 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-(4-chlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 1354558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).