2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol

C26H29N9S — CID 142897389

IUPAC2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol
SMILESCc1nc(C)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(C)nc(N)n4)cc3C(C)C)c(S)c2)n1
InChIInChI=1S/C26H29N9S/c1-14(2)22-12-20(33-26-32-17(5)29-24(27)35-26)10-8-18(22)6-7-19-9-11-21(13-23(19)36)34-25-30-15(3)28-16(4)31-25/h6-14,36H,1-5H3,(H,28,30,31,34)(H3,27,29,32,33,35)/b7-6+
InChIKeyDNRLKCFIMCJDOA-VOTSOKGWSA-N
MW499.65 g/mol
LogP5.63
Rot. Bonds7

About 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol

2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol (PubChem CID 142897389) has the molecular formula C26H29N9S and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol.

Molecular Properties

Compound Name2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol
PubChem CID142897389
Molecular FormulaC26H29N9S
Molecular Weight499.65 g/mol
Exact Mass499.23
IUPAC Name2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol
SMILESCc1nc(C)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(C)nc(N)n4)cc3C(C)C)c(S)c2)n1
InChIInChI=1S/C26H29N9S/c1-14(2)22-12-20(33-26-32-17(5)29-24(27)35-26)10-8-18(22)6-7-19-9-11-21(13-23(19)36)34-25-30-15(3)28-16(4)31-25/h6-14,36H,1-5H3,(H,28,30,31,34)(H3,27,29,32,33,35)/b7-6+
InChIKeyDNRLKCFIMCJDOA-VOTSOKGWSA-N
XLogP5.63
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol?
The IUPAC name of 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol (CID 142897389) is 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol.
What is the SMILES notation for 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol?
The canonical SMILES for 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol is Cc1nc(C)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(C)nc(N)n4)cc3C(C)C)c(S)c2)n1.
What is the InChIKey of 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol?
The InChIKey is DNRLKCFIMCJDOA-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H29N9S/c1-14(2)22-12-20(33-26-32-17(5)29-24(27)35-26)10-8-18(22)6-7-19-9-11-21(13-23(19)36)34-25-30-15(3)28-16(4)31-25/h6-14,36H,1-5H3,(H,28,30,31,34)(H3,27,29,32,33,35)/b7-6+.
What are the key properties of 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol?
2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol has a molecular weight of 499.65 g/mol, XLogP of 5.63, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]-2-propan-2-ylphenyl]ethenyl]-5-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]benzenethiol is sourced from PubChem (CID 142897389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).