3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H22N12S2 — CID 152997254

About 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile

3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 152997254) has the molecular formula C32H22N12S2 and a molecular weight of 638.75 g/mol. Its IUPAC name is 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 152997254
• Molecular Formula: C32H22N12S2
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.15
• IUPAC Name: 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4cccc(C#N)c4)n3)n2)c1
• InChI: InChI=1S/C32H22N12S2/c33-17-19-7-5-9-21(15-19)27-39-29(35)43-31(41-27)37-23-11-1-3-13-25(23)45-46-26-14-4-2-12-24(26)38-32-42-28(40-30(36)44-32)22-10-6-8-20(16-22)18-34/h1-16H,(H3,35,37,39,41,43)(H3,36,38,40,42,44)
• InChIKey: UXLQURRRAPBUCU-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 201.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 152997254) is 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4cccc(C#N)c4)n3)n2)c1.

What is the InChIKey of 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is UXLQURRRAPBUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N12S2/c33-17-19-7-5-9-21(15-19)27-39-29(35)43-31(41-27)37-23-11-1-3-13-25(23)45-46-26-14-4-2-12-24(26)38-32-42-28(40-30(36)44-32)22-10-6-8-20(16-22)18-34/h1-16H,(H3,35,37,39,41,43)(H3,36,38,40,42,44).

What are the key properties of 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 638.75 g/mol, XLogP of 6.58, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 152997254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).