5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide

C33H45FN8O2S — CID 25041130

About 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide (PubChem CID 25041130) has the molecular formula C33H45FN8O2S and a molecular weight of 636.84 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide
• PubChem CID: 25041130
• Molecular Formula: C33H45FN8O2S
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.34
• IUPAC Name: 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide
• SMILES: CC(C)CCNc1nc(NCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nc(NCc2cccc(F)c2)n1
• InChI: InChI=1S/C33H45FN8O2S/c1-24(2)18-21-36-32-39-31(40-33(41-32)37-23-25-12-9-13-26(34)22-25)35-19-7-5-6-8-20-38-45(43,44)30-17-11-14-27-28(30)15-10-16-29(27)42(3)4/h9-17,22,24,38H,5-8,18-21,23H2,1-4H3,(H3,35,36,37,39,40,41)
• InChIKey: UXRQNAVRFNLAKU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 124.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

The IUPAC name of 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide (CID 25041130) is 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide.

What is the SMILES notation for 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

The canonical SMILES for 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide is CC(C)CCNc1nc(NCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nc(NCc2cccc(F)c2)n1.

What is the InChIKey of 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

The InChIKey is UXRQNAVRFNLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN8O2S/c1-24(2)18-21-36-32-39-31(40-33(41-32)37-23-25-12-9-13-26(34)22-25)35-19-7-5-6-8-20-38-45(43,44)30-17-11-14-27-28(30)15-10-16-29(27)42(3)4/h9-17,22,24,38H,5-8,18-21,23H2,1-4H3,(H3,35,36,37,39,40,41).

What are the key properties of 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide has a molecular weight of 636.84 g/mol, XLogP of 6.25, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-N-[6-[[4-[(3-fluorophenyl)methylamino]-6-(3-methylbutylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 25041130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).