5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C36H48N12O10S2 — CID 89172178

IUPAC5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCN(C)CCOc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCN(C)C)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C36H48N12O10S2/c1-45(2)11-21-57-35-41-31(39-33(43-35)47-13-17-55-18-14-47)37-27-9-7-25(29(23-27)59(49,50)51)5-6-26-8-10-28(24-30(26)60(52,53)54)38-32-40-34(48-15-19-56-20-16-48)44-36(42-32)58-22-12-46(3)4/h5-10,23-24H,11-22H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,37,39,41,43)(H,38,40,42,44)/b6-5+
InChIKeyNIHJRUANLLRHCY-AATRIKPKSA-N
MW872.99 g/mol
LogP1.76
Rot. Bonds18

About 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 89172178) has the molecular formula C36H48N12O10S2 and a molecular weight of 872.99 g/mol. Its IUPAC name is 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID89172178
Molecular FormulaC36H48N12O10S2
Molecular Weight872.99 g/mol
Exact Mass872.31
IUPAC Name5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCN(C)CCOc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCN(C)C)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C36H48N12O10S2/c1-45(2)11-21-57-35-41-31(39-33(43-35)47-13-17-55-18-14-47)37-27-9-7-25(29(23-27)59(49,50)51)5-6-26-8-10-28(24-30(26)60(52,53)54)38-32-40-34(48-15-19-56-20-16-48)44-36(42-32)58-22-12-46(3)4/h5-10,23-24H,11-22H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,37,39,41,43)(H,38,40,42,44)/b6-5+
InChIKeyNIHJRUANLLRHCY-AATRIKPKSA-N
XLogP1.76
TPSA260.02 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.99
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Related Compounds

5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 163880475
5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 58912155
CID 173063284
CID 173063284
2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 87355406
CID 87917809
CID 87917809
4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid
CID 142897409
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
CID 58661566
sodium;2-[[4-[4-[(E)-2-[4-[[4-(2,5-disulfoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid;hydride
CID 173393010
5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 175866375
CID 175768477
CID 175768477
5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid
CID 122705343
disodium;2-[(E)-2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 102057876

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 89172178) is 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CN(C)CCOc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCN(C)C)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1.
What is the InChIKey of 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is NIHJRUANLLRHCY-AATRIKPKSA-N. The full InChI is InChI=1S/C36H48N12O10S2/c1-45(2)11-21-57-35-41-31(39-33(43-35)47-13-17-55-18-14-47)37-27-9-7-25(29(23-27)59(49,50)51)5-6-26-8-10-28(24-30(26)60(52,53)54)38-32-40-34(48-15-19-56-20-16-48)44-36(42-32)58-22-12-46(3)4/h5-10,23-24H,11-22H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,37,39,41,43)(H,38,40,42,44)/b6-5+.
What are the key properties of 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 872.99 g/mol, XLogP of 1.76, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 89172178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).