3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid

C25H40N22O2S — CID 126546806

IUPAC3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCNc1nc(NCCS)nc(NCCNc2ncnc(NCCNc3nc(NCCNc4nc(C)nc(N)n4)nc(NCCC(=O)O)n3)n2)n1
InChIInChI=1S/C25H40N22O2S/c1-14-38-16(26)40-20(39-14)31-9-10-34-24-45-21(28-4-3-15(48)49)44-23(47-24)33-8-6-30-19-37-13-36-18(43-19)29-5-7-32-22-41-17(27-2)42-25(46-22)35-11-12-50/h13,50H,3-12H2,1-2H3,(H,48,49)(H3,26,31,38,39,40)(H2,29,30,36,37,43)(H3,27,32,35,41,42,46)(H3,28,33,34,44,45,47)
InChIKeyFZXIXRRKRPMDRU-UHFFFAOYSA-N
MW712.81 g/mol
LogP-0.84
Rot. Bonds23

About 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid

3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 126546806) has the molecular formula C25H40N22O2S and a molecular weight of 712.81 g/mol. Its IUPAC name is 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID126546806
Molecular FormulaC25H40N22O2S
Molecular Weight712.81 g/mol
Exact Mass712.34
IUPAC Name3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCNc1nc(NCCS)nc(NCCNc2ncnc(NCCNc3nc(NCCNc4nc(C)nc(N)n4)nc(NCCC(=O)O)n3)n2)n1
InChIInChI=1S/C25H40N22O2S/c1-14-38-16(26)40-20(39-14)31-9-10-34-24-45-21(28-4-3-15(48)49)44-23(47-24)33-8-6-30-19-37-13-36-18(43-19)29-5-7-32-22-41-17(27-2)42-25(46-22)35-11-12-50/h13,50H,3-12H2,1-2H3,(H,48,49)(H3,26,31,38,39,40)(H2,29,30,36,37,43)(H3,27,32,35,41,42,46)(H3,28,33,34,44,45,47)
InChIKeyFZXIXRRKRPMDRU-UHFFFAOYSA-N
XLogP-0.84
TPSA326.27 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 5-0.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic 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

3-[(4-amino-6-hydrazinyl-1,3,5-triazin-2-yl)amino]propanoic acid
CID 25243680
5-[[4-[5-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 139460958
[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]methanol
CID 58571407
4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 130243747
6-methyl-2-N-(2-methylsulfanylethyl)-1,3,5-triazine-2,4-diamine
CID 130532691
2-N-ethyl-4-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 19357503
2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol
CID 126546702
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoyl chloride
CID 130015511
calcium;acetic acid;hydride;2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 173423869
4-N-[2-[5-[[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]methyl]furan-2-yl]ethyl]-2-N-[(5-methylfuran-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 130262056
3-[[4-[2-[[4-(2-carboxyethylsulfanyl)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;ethane
CID 145028945
3-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
CID 126546656

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (CID 126546806) is 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is CNc1nc(NCCS)nc(NCCNc2ncnc(NCCNc3nc(NCCNc4nc(C)nc(N)n4)nc(NCCC(=O)O)n3)n2)n1.
What is the InChIKey of 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is FZXIXRRKRPMDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N22O2S/c1-14-38-16(26)40-20(39-14)31-9-10-34-24-45-21(28-4-3-15(48)49)44-23(47-24)33-8-6-30-19-37-13-36-18(43-19)29-5-7-32-22-41-17(27-2)42-25(46-22)35-11-12-50/h13,50H,3-12H2,1-2H3,(H,48,49)(H3,26,31,38,39,40)(H2,29,30,36,37,43)(H3,27,32,35,41,42,46)(H3,28,33,34,44,45,47).
What are the key properties of 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 712.81 g/mol, XLogP of -0.84, 23 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-6-[2-[[4-[2-[[4-(methylamino)-6-(2-sulfanylethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 126546806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).