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

C31H25ClN10S2 — CID 159754261

About 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-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-(4-chlorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 159754261) has the molecular formula C31H25ClN10S2 and a molecular weight of 637.20 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 159754261
• Molecular Formula: C31H25ClN10S2
• Molecular Weight: 637.20 g/mol
• Exact Mass: 636.14
• IUPAC Name: 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• SMILES: Cc1ccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4ccc(Cl)cc4)n3)n2)cc1
• InChI: InChI=1S/C31H25ClN10S2/c1-18-10-12-19(13-11-18)26-37-28(33)41-30(39-26)35-22-6-2-4-8-24(22)43-44-25-9-5-3-7-23(25)36-31-40-27(38-29(34)42-31)20-14-16-21(32)17-15-20/h2-17H,1H3,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
• InChIKey: PUBCXMMHJCYYNM-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 153.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.20
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-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-(4-chlorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 159754261) is 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(Cl)cc4)n3)n2)cc1.

What is the InChIKey of 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is PUBCXMMHJCYYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN10S2/c1-18-10-12-19(13-11-18)26-37-28(33)41-30(39-26)35-22-6-2-4-8-24(22)43-44-25-9-5-3-7-23(25)36-31-40-27(38-29(34)42-31)20-14-16-21(32)17-15-20/h2-17H,1H3,(H3,33,35,37,39,41)(H3,34,36,38,40,42).

What are the key properties of 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-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-(4-chlorophenyl)-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 637.20 g/mol, XLogP of 7.80, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[[2-[[4-amino-6-(4-chlorophenyl)-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 159754261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).