[1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate

C26H27F3N4O5 — CID 170355682

About [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate

[1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 170355682) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 170355682
• Molecular Formula: C26H27F3N4O5
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.19
• IUPAC Name: [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate
• SMILES: COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)CC(N)OC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C26H27F3N4O5/c1-33(15-22(30)38-25(34)26(27,28)29)14-16-6-8-17(9-7-16)31-20-11-10-19(32-24(20)35-2)18-4-3-5-21-23(18)37-13-12-36-21/h3-11,22,31H,12-15,30H2,1-2H3
• InChIKey: HYIIBLWJWBBGLN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 108.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate (CID 170355682) is [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)CC(N)OC(=O)C(F)(F)F)cc1.

What is the InChIKey of [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is HYIIBLWJWBBGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-33(15-22(30)38-25(34)26(27,28)29)14-16-6-8-17(9-7-16)31-20-11-10-19(32-24(20)35-2)18-4-3-5-21-23(18)37-13-12-36-21/h3-11,22,31H,12-15,30H2,1-2H3.

What are the key properties of [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate?

[1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 532.52 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-2-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl-methylamino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170355682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).