1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride

C49H49BrCl3F6N9O8 — CID 157315661

About 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride

1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride (PubChem CID 157315661) has the molecular formula C49H49BrCl3F6N9O8 and a molecular weight of 1192.24 g/mol. Its IUPAC name is 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride
• PubChem CID: 157315661
• Molecular Formula: C49H49BrCl3F6N9O8
• Molecular Weight: 1192.24 g/mol
• Exact Mass: 1189.19
• IUPAC Name: 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride
• SMILES: CCC.CN(C)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cl.Cn1c(=O)n(CCBr)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H23ClF3N5O4.C22H17BrClF3N4O4.C3H8.ClH/c1-30(2)11-12-32-21(34)19-20(31(3)23(32)35)29-22(33(19)14-15-7-9-16(25)10-8-15)36-17-5-4-6-18(13-17)37-24(26,27)28;1-29-18-17(19(32)30(10-9-23)21(29)33)31(12-13-5-7-14(24)8-6-13)20(28-18)34-15-3-2-4-16(11-15)35-22(25,26)27;1-3-2;/h4-10,13H,11-12,14H2,1-3H3;2-8,11H,9-10,12H2,1H3;3H2,1-2H3;1H
• InChIKey: XKPXWXNIXBJDFI-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 163.80 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.24
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride?

The IUPAC name of 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride (CID 157315661) is 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride.

What is the SMILES notation for 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride?

The canonical SMILES for 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride is CCC.CN(C)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cl.Cn1c(=O)n(CCBr)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride?

The InChIKey is XKPXWXNIXBJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4.C22H17BrClF3N4O4.C3H8.ClH/c1-30(2)11-12-32-21(34)19-20(31(3)23(32)35)29-22(33(19)14-15-7-9-16(25)10-8-15)36-17-5-4-6-18(13-17)37-24(26,27)28;1-29-18-17(19(32)30(10-9-23)21(29)33)31(12-13-5-7-14(24)8-6-13)20(28-18)34-15-3-2-4-16(11-15)35-22(25,26)27;1-3-2;/h4-10,13H,11-12,14H2,1-3H3;2-8,11H,9-10,12H2,1H3;3H2,1-2H3;1H.

What are the key properties of 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride?

1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride has a molecular weight of 1192.24 g/mol, XLogP of 10.37, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride is sourced from PubChem (CID 157315661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).