2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C17H24N6O6S2 — CID 89007167

IUPAC2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCCC1CCCCN1c1nc(NC)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C17H24N6O6S2/c1-3-11-6-4-5-9-23(11)17-21-15(18-2)20-16(22-17)19-13-10-12(30(24,25)26)7-8-14(13)31(27,28)29/h7-8,10-11H,3-6,9H2,1-2H3,(H,24,25,26)(H,27,28,29)(H2,18,19,20,21,22)
InChIKeyQYARPFIRCGIRHZ-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.92
Rot. Bonds7

About 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 89007167) has the molecular formula C17H24N6O6S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID89007167
Molecular FormulaC17H24N6O6S2
Molecular Weight472.55 g/mol
Exact Mass472.12
IUPAC Name2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCCC1CCCCN1c1nc(NC)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C17H24N6O6S2/c1-3-11-6-4-5-9-23(11)17-21-15(18-2)20-16(22-17)19-13-10-12(30(24,25)26)7-8-14(13)31(27,28)29/h7-8,10-11H,3-6,9H2,1-2H3,(H,24,25,26)(H,27,28,29)(H2,18,19,20,21,22)
InChIKeyQYARPFIRCGIRHZ-UHFFFAOYSA-N
XLogP1.92
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-6-(2-ethylazepan-1-yl)-N-methyl-1,3,5-triazin-2-amine
CID 104693064
4-N,4-N-diethyl-6-(2-ethylpiperidin-1-yl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 80773407
2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90227410
2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 147563002
4-(2-ethylpiperidin-1-yl)-N-methyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80770964
4-chloro-6-(2-ethylpyrrolidin-1-yl)-N-methyl-1,3,5-triazin-2-amine
CID 80797655
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
4-(2-ethylazepan-1-yl)-N,6-dimethylpyrimidin-2-amine
CID 113442061
4-[2-[[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112896861
N-ethyl-4-(2-ethylpyrrolidin-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80774727
4-ethoxy-N-ethyl-6-(2-ethylpiperidin-1-yl)-1,3,5-triazin-2-amine
CID 80776425
N-ethyl-4-(2-ethylazepan-1-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 104693031

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 89007167) is 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CCC1CCCCN1c1nc(NC)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is QYARPFIRCGIRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O6S2/c1-3-11-6-4-5-9-23(11)17-21-15(18-2)20-16(22-17)19-13-10-12(30(24,25)26)7-8-14(13)31(27,28)29/h7-8,10-11H,3-6,9H2,1-2H3,(H,24,25,26)(H,27,28,29)(H2,18,19,20,21,22).
What are the key properties of 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 472.55 g/mol, XLogP of 1.92, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 89007167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).