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

C33H23N11S2 — CID 158517050

About 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-ethynylphenyl)-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-ethynylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 158517050) has the molecular formula C33H23N11S2 and a molecular weight of 637.76 g/mol. Its IUPAC name is 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-ethynylphenyl)-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-ethynylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 158517050
• Molecular Formula: C33H23N11S2
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.16
• IUPAC Name: 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-ethynylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C#Cc1cccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4cccc(C#N)c4)n3)n2)c1
• InChI: InChI=1S/C33H23N11S2/c1-2-20-9-7-11-22(17-20)28-39-30(35)43-32(41-28)37-24-13-3-5-15-26(24)45-46-27-16-6-4-14-25(27)38-33-42-29(40-31(36)44-33)23-12-8-10-21(18-23)19-34/h1,3-18H,(H3,35,37,39,41,43)(H3,36,38,40,42,44)
• InChIKey: IZGXFBPAULVVSS-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 177.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-ethynylphenyl)-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-ethynylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 158517050) is 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-ethynylphenyl)-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-ethynylphenyl)-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-ethynylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C#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-ethynylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is IZGXFBPAULVVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N11S2/c1-2-20-9-7-11-22(17-20)28-39-30(35)43-32(41-28)37-24-13-3-5-15-26(24)45-46-27-16-6-4-14-25(27)38-33-42-29(40-31(36)44-33)23-12-8-10-21(18-23)19-34/h1,3-18H,(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-ethynylphenyl)-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-ethynylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 637.76 g/mol, XLogP of 6.69, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-6-[2-[[2-[[4-amino-6-(3-ethynylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 158517050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).