7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride

C52H59BrCl2F6N10O10 — CID 160835244

IUPAC7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride
SMILESCN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.CNC.Cl.Cl.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1
InChIInChI=1S/C26H28F3N5O5.C24H22BrF3N4O5.C2H7N.2ClH/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28;1-3-2;;/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3;2,4-9,12,33H,3,10-11,13-14H2,1H3;3H,1-2H3;2*1H
InChIKeyWOSXUIRNZQUXPZ-UHFFFAOYSA-N
MW1248.90 g/mol
LogP7.67
Rot. Bonds19

About 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride

7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride (PubChem CID 160835244) has the molecular formula C52H59BrCl2F6N10O10 and a molecular weight of 1248.90 g/mol. Its IUPAC name is 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride.

Molecular Properties

Compound Name7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride
PubChem CID160835244
Molecular FormulaC52H59BrCl2F6N10O10
Molecular Weight1248.90 g/mol
Exact Mass1246.29
IUPAC Name7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride
SMILESCN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.CNC.Cl.Cl.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1
InChIInChI=1S/C26H28F3N5O5.C24H22BrF3N4O5.C2H7N.2ClH/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28;1-3-2;;/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3;2,4-9,12,33H,3,10-11,13-14H2,1H3;3H,1-2H3;2*1H
InChIKeyWOSXUIRNZQUXPZ-UHFFFAOYSA-N
XLogP7.67
TPSA216.29 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.90
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride with MolForge

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Related Compounds

1-(3-Hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402334
7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402349
7-[[4-[(Dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402352
7-[(4-Fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402583
4-[[1-(3-Hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile
CID 90402632
7-benzyl-1-(3-hydroxypropyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402636
7-benzyl-3-ethyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402704
7-[(4-Fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 90402781
1-(3-Hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402808
7-Benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402865
7-Benzyl-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402965
7-[[4-(Bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402986

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride?
The IUPAC name of 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride (CID 160835244) is 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride.
What is the SMILES notation for 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride?
The canonical SMILES for 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride is CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.CNC.Cl.Cl.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1.
What is the InChIKey of 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride?
The InChIKey is WOSXUIRNZQUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5.C24H22BrF3N4O5.C2H7N.2ClH/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28;1-3-2;;/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3;2,4-9,12,33H,3,10-11,13-14H2,1H3;3H,1-2H3;2*1H.
What are the key properties of 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride?
7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride has a molecular weight of 1248.90 g/mol, XLogP of 7.67, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 160835244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).