6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

C27H44N8O2 — CID 117088419

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCCN(C(C)C)C(C)C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C27H44N8O2/c1-7-33(8-2)26-29-25(28-11-12-35(20(3)4)21(5)6)30-27(31-26)34-15-13-32(14-16-34)18-22-9-10-23-24(17-22)37-19-36-23/h9-10,17,20-21H,7-8,11-16,18-19H2,1-6H3,(H,28,29,30,31)
InChIKeyQTKKZGPQUDMKMG-UHFFFAOYSA-N
MW512.70 g/mol
LogP3.30
Rot. Bonds12

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine (PubChem CID 117088419) has the molecular formula C27H44N8O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
PubChem CID117088419
Molecular FormulaC27H44N8O2
Molecular Weight512.70 g/mol
Exact Mass512.36
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCCN(C(C)C)C(C)C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C27H44N8O2/c1-7-33(8-2)26-29-25(28-11-12-35(20(3)4)21(5)6)30-27(31-26)34-15-13-32(14-16-34)18-22-9-10-23-24(17-22)37-19-36-23/h9-10,17,20-21H,7-8,11-16,18-19H2,1-6H3,(H,28,29,30,31)
InChIKeyQTKKZGPQUDMKMG-UHFFFAOYSA-N
XLogP3.30
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 117090641
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
CID 117078903
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 117094552
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117079843
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 117089564
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
1-[4-(diethylamino)-6-[2-[di(propan-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117080228

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine (CID 117088419) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(NCCN(C(C)C)C(C)C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is QTKKZGPQUDMKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N8O2/c1-7-33(8-2)26-29-25(28-11-12-35(20(3)4)21(5)6)30-27(31-26)34-15-13-32(14-16-34)18-22-9-10-23-24(17-22)37-19-36-23/h9-10,17,20-21H,7-8,11-16,18-19H2,1-6H3,(H,28,29,30,31).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 512.70 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117088419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).