2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C25H28Cl2N12O6S2 — CID 165366231

About 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 165366231) has the molecular formula C25H28Cl2N12O6S2 and a molecular weight of 727.62 g/mol. Its IUPAC name is 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 165366231
• Molecular Formula: C25H28Cl2N12O6S2
• Molecular Weight: 727.62 g/mol
• Exact Mass: 726.11
• IUPAC Name: 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: Nc1cc(Nc2nc(Cl)nc(NCCC3CCN(c4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)c(N)c5)n4)CC3)n2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C25H28Cl2N12O6S2/c26-20-33-22(37-23(34-20)31-14-1-3-18(16(28)11-14)46(40,41)42)30-8-5-13-6-9-39(10-7-13)25-36-21(27)35-24(38-25)32-15-2-4-19(17(29)12-15)47(43,44)45/h1-4,11-13H,5-10,28-29H2,(H,40,41,42)(H,43,44,45)(H,32,35,36,38)(H2,30,31,33,34,37)
• InChIKey: PTJMTEYPPDMITG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 277.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 165366231) is 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Nc1cc(Nc2nc(Cl)nc(NCCC3CCN(c4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)c(N)c5)n4)CC3)n2)ccc1S(=O)(=O)O.

What is the InChIKey of 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is PTJMTEYPPDMITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N12O6S2/c26-20-33-22(37-23(34-20)31-14-1-3-18(16(28)11-14)46(40,41)42)30-8-5-13-6-9-39(10-7-13)25-36-21(27)35-24(38-25)32-15-2-4-19(17(29)12-15)47(43,44)45/h1-4,11-13H,5-10,28-29H2,(H,40,41,42)(H,43,44,45)(H,32,35,36,38)(H2,30,31,33,34,37).

What are the key properties of 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 727.62 g/mol, XLogP of 3.23, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 165366231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).