2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C31H27N11S2 — CID 167181349

IUPAC2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4ccc(C)cn4)n3)n2)cc1
InChIInChI=1S/C31H27N11S2/c1-18-11-14-20(15-12-18)26-37-28(32)41-30(39-26)35-21-7-3-5-9-24(21)43-44-25-10-6-4-8-22(25)36-31-40-27(38-29(33)42-31)23-16-13-19(2)17-34-23/h3-17H,1-2H3,(H3,32,35,37,39,41)(H3,33,36,38,40,42)
InChIKeyXLASXZFVKWBMTK-UHFFFAOYSA-N
MW617.77 g/mol
LogP6.85
Rot. Bonds9

About 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 167181349) has the molecular formula C31H27N11S2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID167181349
Molecular FormulaC31H27N11S2
Molecular Weight617.77 g/mol
Exact Mass617.19
IUPAC Name2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4ccc(C)cn4)n3)n2)cc1
InChIInChI=1S/C31H27N11S2/c1-18-11-14-20(15-12-18)26-37-28(32)41-30(39-26)35-21-7-3-5-9-24(21)43-44-25-10-6-4-8-22(25)36-31-40-27(38-29(33)42-31)23-16-13-19(2)17-34-23/h3-17H,1-2H3,(H3,32,35,37,39,41)(H3,33,36,38,40,42)
InChIKeyXLASXZFVKWBMTK-UHFFFAOYSA-N
XLogP6.85
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 167181349) is 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4ccc(C)cn4)n3)n2)cc1.
What is the InChIKey of 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XLASXZFVKWBMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N11S2/c1-18-11-14-20(15-12-18)26-37-28(32)41-30(39-26)35-21-7-3-5-9-24(21)43-44-25-10-6-4-8-22(25)36-31-40-27(38-29(33)42-31)23-16-13-19(2)17-34-23/h3-17H,1-2H3,(H3,32,35,37,39,41)(H3,33,36,38,40,42).
What are the key properties of 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 617.77 g/mol, XLogP of 6.85, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[2-[[4-amino-6-(5-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167181349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).