3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid

C24H28F3N7O5 — CID 173103231

About 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid

3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 173103231) has the molecular formula C24H28F3N7O5 and a molecular weight of 551.53 g/mol. Its IUPAC name is 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 173103231
• Molecular Formula: C24H28F3N7O5
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.21
• IUPAC Name: 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)CC(NCCN(C)c1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N7O3.C2HF3O2/c1-15-10-18(27-22(26-15)29-9-6-24-13-29)17(12-21(30)23-2)25-7-8-28(3)16-4-5-19-20(11-16)32-14-31-19;3-2(4,5)1(6)7/h4-6,9-11,13,17,25H,7-8,12,14H2,1-3H3,(H,23,30);(H,6,7)
• InChIKey: RQJQDSNHPREPLC-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 143.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid (CID 173103231) is 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid is CNC(=O)CC(NCCN(C)c1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is RQJQDSNHPREPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3.C2HF3O2/c1-15-10-18(27-22(26-15)29-9-6-24-13-29)17(12-21(30)23-2)25-7-8-28(3)16-4-5-19-20(11-16)32-14-31-19;3-2(4,5)1(6)7/h4-6,9-11,13,17,25H,7-8,12,14H2,1-3H3,(H,23,30);(H,6,7).

What are the key properties of 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid?

3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.53 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173103231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).