2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one

C20H39N9O4 — CID 145157819

IUPAC2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one
SMILESCCC(=O)CCN.CN1CCN(c2nc(OCCOCCN)nc(N(C)CC(N)=O)n2)CC1
InChIInChI=1S/C15H28N8O3.C5H11NO/c1-21-4-6-23(7-5-21)14-18-13(22(2)11-12(17)24)19-15(20-14)26-10-9-25-8-3-16;1-2-5(7)3-4-6/h3-11,16H2,1-2H3,(H2,17,24);2-4,6H2,1H3
InChIKeyZROPUHSBQCPHAY-UHFFFAOYSA-N
MW469.59 g/mol
LogP-1.79
Rot. Bonds13

About 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one

2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one (PubChem CID 145157819) has the molecular formula C20H39N9O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one.

Molecular Properties

Compound Name2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one
PubChem CID145157819
Molecular FormulaC20H39N9O4
Molecular Weight469.59 g/mol
Exact Mass469.31
IUPAC Name2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one
SMILESCCC(=O)CCN.CN1CCN(c2nc(OCCOCCN)nc(N(C)CC(N)=O)n2)CC1
InChIInChI=1S/C15H28N8O3.C5H11NO/c1-21-4-6-23(7-5-21)14-18-13(22(2)11-12(17)24)19-15(20-14)26-10-9-25-8-3-16;1-2-5(7)3-4-6/h3-11,16H2,1-2H3,(H2,17,24);2-4,6H2,1H3
InChIKeyZROPUHSBQCPHAY-UHFFFAOYSA-N
XLogP-1.79
TPSA179.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one?
The IUPAC name of 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one (CID 145157819) is 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one.
What is the SMILES notation for 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one?
The canonical SMILES for 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one is CCC(=O)CCN.CN1CCN(c2nc(OCCOCCN)nc(N(C)CC(N)=O)n2)CC1.
What is the InChIKey of 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one?
The InChIKey is ZROPUHSBQCPHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N8O3.C5H11NO/c1-21-4-6-23(7-5-21)14-18-13(22(2)11-12(17)24)19-15(20-14)26-10-9-25-8-3-16;1-2-5(7)3-4-6/h3-11,16H2,1-2H3,(H2,17,24);2-4,6H2,1H3.
What are the key properties of 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one?
2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one has a molecular weight of 469.59 g/mol, XLogP of -1.79, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-aminoethoxy)ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide;1-aminopentan-3-one is sourced from PubChem (CID 145157819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).