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

C36H45N9O3S — CID 25036582

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

5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide (PubChem CID 25036582) has the molecular formula C36H45N9O3S and a molecular weight of 683.88 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide
• PubChem CID: 25036582
• Molecular Formula: C36H45N9O3S
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.34
• IUPAC Name: 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide
• SMILES: COc1ccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NCCc3ccccn3)n2)cc1
• InChI: InChI=1S/C36H45N9O3S/c1-45(2)32-15-10-14-31-30(32)13-11-16-33(31)49(46,47)41-24-8-5-4-7-23-38-34-42-35(39-25-21-28-12-6-9-22-37-28)44-36(43-34)40-26-27-17-19-29(48-3)20-18-27/h6,9-20,22,41H,4-5,7-8,21,23-26H2,1-3H3,(H3,38,39,40,42,43,44)
• InChIKey: NTCUKKJDEXJCPC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 146.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide?

The IUPAC name of 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide (CID 25036582) is 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide.

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

The canonical SMILES for 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide is COc1ccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NCCc3ccccn3)n2)cc1.

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

The InChIKey is NTCUKKJDEXJCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O3S/c1-45(2)32-15-10-14-31-30(32)13-11-16-33(31)49(46,47)41-24-8-5-4-7-23-38-34-42-35(39-25-21-28-12-6-9-22-37-28)44-36(43-34)40-26-27-17-19-29(48-3)20-18-27/h6,9-20,22,41H,4-5,7-8,21,23-26H2,1-3H3,(H3,38,39,40,42,43,44).

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

5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide has a molecular weight of 683.88 g/mol, XLogP of 5.71, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-N-[6-[[4-[(4-methoxyphenyl)methylamino]-6-(2-pyridin-2-ylethylamino)-1,3,5-triazin-2-yl]amino]hexyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 25036582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).