1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate

C24H28F3N7O5 — CID 87542200

About 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate

1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 87542200) has the molecular formula C24H28F3N7O5 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 87542200
• Molecular Formula: C24H28F3N7O5
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
• SMILES: CNC(=O)CC(NCC[NH2+]Cc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H27N7O3.C2HF3O2/c1-15-9-18(28-22(27-15)29-8-7-25-13-29)17(11-21(30)23-2)26-6-5-24-12-16-3-4-19-20(10-16)32-14-31-19;3-2(4,5)1(6)7/h3-4,7-10,13,17,24,26H,5-6,11-12,14H2,1-2H3,(H,23,30);(H,6,7)
• InChIKey: AOKJFVYUHMJFSB-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 159.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate (CID 87542200) is 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate is CNC(=O)CC(NCC[NH2+]Cc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.O=C([O-])C(F)(F)F.

What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is AOKJFVYUHMJFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3.C2HF3O2/c1-15-9-18(28-22(27-15)29-8-7-25-13-29)17(11-21(30)23-2)26-6-5-24-12-16-3-4-19-20(10-16)32-14-31-19;3-2(4,5)1(6)7/h3-4,7-10,13,17,24,26H,5-6,11-12,14H2,1-2H3,(H,23,30);(H,6,7).

What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 551.53 g/mol, XLogP of -0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87542200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).