2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol

C18H29N11O2 — CID 102513900

IUPAC2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol
SMILESOCCOCCNc1nc(N2CCNCC2)nc(N2CCN(c3ncncn3)CC2)n1
InChIInChI=1S/C18H29N11O2/c30-10-12-31-11-3-21-15-24-17(27-4-1-19-2-5-27)26-18(25-15)29-8-6-28(7-9-29)16-22-13-20-14-23-16/h13-14,19,30H,1-12H2,(H,21,24,25,26)
InChIKeyWZJSCBBSOCYJGV-UHFFFAOYSA-N
MW431.51 g/mol
LogP-1.79
Rot. Bonds9

About 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol

2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol (PubChem CID 102513900) has the molecular formula C18H29N11O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol
PubChem CID102513900
Molecular FormulaC18H29N11O2
Molecular Weight431.51 g/mol
Exact Mass431.25
IUPAC Name2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol
SMILESOCCOCCNc1nc(N2CCNCC2)nc(N2CCN(c3ncncn3)CC2)n1
InChIInChI=1S/C18H29N11O2/c30-10-12-31-11-3-21-15-24-17(27-4-1-19-2-5-27)26-18(25-15)29-8-6-28(7-9-29)16-22-13-20-14-23-16/h13-14,19,30H,1-12H2,(H,21,24,25,26)
InChIKeyWZJSCBBSOCYJGV-UHFFFAOYSA-N
XLogP-1.79
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol (CID 102513900) is 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol is OCCOCCNc1nc(N2CCNCC2)nc(N2CCN(c3ncncn3)CC2)n1.
What is the InChIKey of 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol?
The InChIKey is WZJSCBBSOCYJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N11O2/c30-10-12-31-11-3-21-15-24-17(27-4-1-19-2-5-27)26-18(25-15)29-8-6-28(7-9-29)16-22-13-20-14-23-16/h13-14,19,30H,1-12H2,(H,21,24,25,26).
What are the key properties of 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol?
2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol has a molecular weight of 431.51 g/mol, XLogP of -1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-piperazin-1-yl-6-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 102513900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).