6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C17H29N7O3 — CID 25312101

IUPAC6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCOCCCNc1nc2nonc2nc1N(C)CCCCN1CCOCC1
InChIInChI=1S/C17H29N7O3/c1-23(7-3-4-8-24-9-12-26-13-10-24)17-16(18-6-5-11-25-2)19-14-15(20-17)22-27-21-14/h3-13H2,1-2H3,(H,18,19,21)
InChIKeyTYHBXXVNGAJBCR-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.01
Rot. Bonds11

About 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 25312101) has the molecular formula C17H29N7O3 and a molecular weight of 379.47 g/mol. Its IUPAC name is 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID25312101
Molecular FormulaC17H29N7O3
Molecular Weight379.47 g/mol
Exact Mass379.23
IUPAC Name6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCOCCCNc1nc2nonc2nc1N(C)CCCCN1CCOCC1
InChIInChI=1S/C17H29N7O3/c1-23(7-3-4-8-24-9-12-26-13-10-24)17-16(18-6-5-11-25-2)19-14-15(20-17)22-27-21-14/h3-13H2,1-2H3,(H,18,19,21)
InChIKeyTYHBXXVNGAJBCR-UHFFFAOYSA-N
XLogP1.01
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 25312101) is 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is COCCCNc1nc2nonc2nc1N(C)CCCCN1CCOCC1.
What is the InChIKey of 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is TYHBXXVNGAJBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O3/c1-23(7-3-4-8-24-9-12-26-13-10-24)17-16(18-6-5-11-25-2)19-14-15(20-17)22-27-21-14/h3-13H2,1-2H3,(H,18,19,21).
What are the key properties of 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 379.47 g/mol, XLogP of 1.01, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-methoxypropyl)-5-N-methyl-5-N-(4-morpholin-4-ylbutyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 25312101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).