5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C18H23N7O2 — CID 29000300

IUPAC5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESc1ccc(CNc2nc3nonc3nc2NCCCN2CCOCC2)cc1
InChIInChI=1S/C18H23N7O2/c1-2-5-14(6-3-1)13-20-16-15(21-17-18(22-16)24-27-23-17)19-7-4-8-25-9-11-26-12-10-25/h1-3,5-6H,4,7-13H2,(H,19,21,23)(H,20,22,24)
InChIKeyISKSKHFABODGHZ-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.76
Rot. Bonds8

About 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 29000300) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID29000300
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESc1ccc(CNc2nc3nonc3nc2NCCCN2CCOCC2)cc1
InChIInChI=1S/C18H23N7O2/c1-2-5-14(6-3-1)13-20-16-15(21-17-18(22-16)24-27-23-17)19-7-4-8-25-9-11-26-12-10-25/h1-3,5-6H,4,7-13H2,(H,19,21,23)(H,20,22,24)
InChIKeyISKSKHFABODGHZ-UHFFFAOYSA-N
XLogP1.76
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 22692931
3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
N-[3-(3-morpholin-4-ylpropylamino)quinoxalin-2-yl]benzenesulfonamide
CID 6471959
2-hydrazinyl-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 66572559
4-N,4-N-dibenzyl-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,5,6-triamine
CID 19136362
4-chloro-N-(3-morpholin-4-ylpropyl)phthalazin-1-amine
CID 62141191
2-(3-morpholin-4-ylpropylamino)imidazo[1,2-a]pyridine-3-carbonitrile
CID 133462640
2-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 69241562
2,5-dichloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 79633494
N-benzyl-5-[(3S)-3,4-dimethylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 26336739
2-(3-morpholin-4-ylpropylamino)-5-phenylpyridine-3-carbonitrile
CID 21004425
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 29000300) is 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is c1ccc(CNc2nc3nonc3nc2NCCCN2CCOCC2)cc1.
What is the InChIKey of 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is ISKSKHFABODGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-2-5-14(6-3-1)13-20-16-15(21-17-18(22-16)24-27-23-17)19-7-4-8-25-9-11-26-12-10-25/h1-3,5-6H,4,7-13H2,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 369.43 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-6-N-(3-morpholin-4-ylpropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 29000300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).