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

C32H25F3N10S2 — CID 157318226

About 2-N-[2-[[2-[[4-amino-6-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 157318226) has the molecular formula C32H25F3N10S2 and a molecular weight of 670.75 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 157318226
• Molecular Formula: C32H25F3N10S2
• Molecular Weight: 670.75 g/mol
• Exact Mass: 670.17
• IUPAC Name: 2-N-[2-[[2-[[4-amino-6-[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc4)n3)n2)cc1
• InChI: InChI=1S/C32H25F3N10S2/c1-18-10-12-19(13-11-18)26-40-28(36)44-30(42-26)38-22-6-2-4-8-24(22)46-47-25-9-5-3-7-23(25)39-31-43-27(41-29(37)45-31)20-14-16-21(17-15-20)32(33,34)35/h2-17H,1H3,(H3,36,38,40,42,44)(H3,37,39,41,43,45)
• InChIKey: VGTIEPGEIVVIGB-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 153.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.75
LogP ≤ 5	8.17
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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 157318226) is 2-N-[2-[[2-[[4-amino-6-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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(F)(F)F)cc4)n3)n2)cc1.

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

The InChIKey is VGTIEPGEIVVIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N10S2/c1-18-10-12-19(13-11-18)26-40-28(36)44-30(42-26)38-22-6-2-4-8-24(22)46-47-25-9-5-3-7-23(25)39-31-43-27(41-29(37)45-31)20-14-16-21(17-15-20)32(33,34)35/h2-17H,1H3,(H3,36,38,40,42,44)(H3,37,39,41,43,45).

What are the key properties of 2-N-[2-[[2-[[4-amino-6-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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 670.75 g/mol, XLogP of 8.17, 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-(trifluoromethyl)phenyl]-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 157318226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).