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

C30H24IN11S2 — CID 157318224

About 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-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-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 157318224) has the molecular formula C30H24IN11S2 and a molecular weight of 729.64 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-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-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 157318224
• Molecular Formula: C30H24IN11S2
• Molecular Weight: 729.64 g/mol
• Exact Mass: 729.07
• IUPAC Name: 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-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(I)cn4)n3)n2)cc1
• InChI: InChI=1S/C30H24IN11S2/c1-17-10-12-18(13-11-17)25-37-27(32)41-29(39-25)35-20-6-2-4-8-23(20)43-44-24-9-5-3-7-21(24)36-30-40-26(38-28(33)42-30)22-15-14-19(31)16-34-22/h2-16H,1H3,(H3,32,35,37,39,41)(H3,33,36,38,40,42)
• InChIKey: VLQZQNNKDWRVLR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-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-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 157318224) is 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-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-(5-iodo-2-pyridinyl)-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-(5-iodo-2-pyridinyl)-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(I)cn4)n3)n2)cc1.

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

The InChIKey is VLQZQNNKDWRVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24IN11S2/c1-17-10-12-18(13-11-17)25-37-27(32)41-29(39-25)35-20-6-2-4-8-23(20)43-44-24-9-5-3-7-21(24)36-30-40-26(38-28(33)42-30)22-15-14-19(31)16-34-22/h2-16H,1H3,(H3,32,35,37,39,41)(H3,33,36,38,40,42).

What are the key properties of 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-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-(5-iodo-2-pyridinyl)-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 729.64 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-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 157318224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).