2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C23H27N11O3 — CID 169210602

IUPAC2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCCC(CN3CCN(c4ccncc4[N+](=O)[O-])CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H27N11O3/c24-21-27-22(28-23-26-20(29-33(21)23)19-4-2-12-37-19)32-7-1-3-16(15-32)14-30-8-10-31(11-9-30)17-5-6-25-13-18(17)34(35)36/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H2,24,26,27,28,29)
InChIKeyYVNRQZBQTQFVIF-UHFFFAOYSA-N
MW505.54 g/mol
LogP1.70
Rot. Bonds6

About 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169210602) has the molecular formula C23H27N11O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169210602
Molecular FormulaC23H27N11O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Name2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCCC(CN3CCN(c4ccncc4[N+](=O)[O-])CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H27N11O3/c24-21-27-22(28-23-26-20(29-33(21)23)19-4-2-12-37-19)32-7-1-3-16(15-32)14-30-8-10-31(11-9-30)17-5-6-25-13-18(17)34(35)36/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H2,24,26,27,28,29)
InChIKeyYVNRQZBQTQFVIF-UHFFFAOYSA-N
XLogP1.70
TPSA160.88 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169210602) is 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCCC(CN3CCN(c4ccncc4[N+](=O)[O-])CC3)C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is YVNRQZBQTQFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N11O3/c24-21-27-22(28-23-26-20(29-33(21)23)19-4-2-12-37-19)32-7-1-3-16(15-32)14-30-8-10-31(11-9-30)17-5-6-25-13-18(17)34(35)36/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H2,24,26,27,28,29).
What are the key properties of 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 505.54 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169210602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).