5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C27H31N9O3 — CID 69278924

IUPAC5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN3CC(CN(Cc4ccco4)Cc4ccco4)CCC3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C27H31N9O3/c28-25-30-26(31-27-29-24(32-36(25)27)23-6-3-13-39-23)35-10-9-34-15-19(7-8-20(34)16-35)14-33(17-21-4-1-11-37-21)18-22-5-2-12-38-22/h1-6,11-13,19-20H,7-10,14-18H2,(H2,28,29,30,31,32)
InChIKeyNRGHFOSJRREENZ-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.15
Rot. Bonds8

About 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 69278924) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID69278924
Molecular FormulaC27H31N9O3
Molecular Weight529.61 g/mol
Exact Mass529.25
IUPAC Name5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN3CC(CN(Cc4ccco4)Cc4ccco4)CCC3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C27H31N9O3/c28-25-30-26(31-27-29-24(32-36(25)27)23-6-3-13-39-23)35-10-9-34-15-19(7-8-20(34)16-35)14-33(17-21-4-1-11-37-21)18-22-5-2-12-38-22/h1-6,11-13,19-20H,7-10,14-18H2,(H2,28,29,30,31,32)
InChIKeyNRGHFOSJRREENZ-UHFFFAOYSA-N
XLogP3.15
TPSA131.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 69278924) is 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN3CC(CN(Cc4ccco4)Cc4ccco4)CCC3C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is NRGHFOSJRREENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O3/c28-25-30-26(31-27-29-24(32-36(25)27)23-6-3-13-39-23)35-10-9-34-15-19(7-8-20(34)16-35)14-33(17-21-4-1-11-37-21)18-22-5-2-12-38-22/h1-6,11-13,19-20H,7-10,14-18H2,(H2,28,29,30,31,32).
What are the key properties of 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 529.61 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[bis(furan-2-ylmethyl)amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 69278924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).