7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride

C51H55Cl3F6N10O10 — CID 157317220

IUPAC7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride
SMILESC.CN(C)CC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CNC.Cl.Cn1c(=O)n(CC2CO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N5O5.C23H18ClF3N4O5.C2H7N.CH4.ClH/c1-31(2)13-17(35)14-34-22(36)20-21(32(3)24(34)37)30-23(33(20)12-15-7-9-16(26)10-8-15)38-18-5-4-6-19(11-18)39-25(27,28)29;1-29-19-18(20(32)31(22(29)33)11-17-12-34-17)30(10-13-5-7-14(24)8-6-13)21(28-19)35-15-3-2-4-16(9-15)36-23(25,26)27;1-3-2;;/h4-11,17,35H,12-14H2,1-3H3;2-9,17H,10-12H2,1H3;3H,1-2H3;1H4;1H
InChIKeyPPVQPRQMPPBSNF-UHFFFAOYSA-N
MW1188.41 g/mol
LogP7.79
Rot. Bonds16

About 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride

7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride (PubChem CID 157317220) has the molecular formula C51H55Cl3F6N10O10 and a molecular weight of 1188.41 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride
PubChem CID157317220
Molecular FormulaC51H55Cl3F6N10O10
Molecular Weight1188.41 g/mol
Exact Mass1186.31
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride
SMILESC.CN(C)CC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CNC.Cl.Cn1c(=O)n(CC2CO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N5O5.C23H18ClF3N4O5.C2H7N.CH4.ClH/c1-31(2)13-17(35)14-34-22(36)20-21(32(3)24(34)37)30-23(33(20)12-15-7-9-16(26)10-8-15)38-18-5-4-6-19(11-18)39-25(27,28)29;1-29-19-18(20(32)31(22(29)33)11-17-12-34-17)30(10-13-5-7-14(24)8-6-13)21(28-19)35-15-3-2-4-16(9-15)36-23(25,26)27;1-3-2;;/h4-11,17,35H,12-14H2,1-3H3;2-9,17H,10-12H2,1H3;3H,1-2H3;1H4;1H
InChIKeyPPVQPRQMPPBSNF-UHFFFAOYSA-N
XLogP7.79
TPSA208.59 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.41
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
Example 319 [WO2014143799]
CID 90403462
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-phenyldiazenyl-3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 176420184
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 86298710
7-[(4-Chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402328
7-[(4-Chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402333
7-[(4-Chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402341
3-(7-(4-Chlorobenzyl)-3-methyl-2,6-dioxo-8-(3-(trifluoromethoxy)phenoxy)-2,3,6,7-tetrahydro-1H-purin-1-yl)propanoic acid
CID 90402345
7-(4-chlorobenzyl)-3-methyl-1-(3-oxopentyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402350
7-(4-chlorobenzyl)-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402447
7-(4-chlorobenzyl)-1-(2-hydroxypropyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402471
7-[(4-Chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402472

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride (CID 157317220) is 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride is C.CN(C)CC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CNC.Cl.Cn1c(=O)n(CC2CO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride?
The InChIKey is PPVQPRQMPPBSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O5.C23H18ClF3N4O5.C2H7N.CH4.ClH/c1-31(2)13-17(35)14-34-22(36)20-21(32(3)24(34)37)30-23(33(20)12-15-7-9-16(26)10-8-15)38-18-5-4-6-19(11-18)39-25(27,28)29;1-29-19-18(20(32)31(22(29)33)11-17-12-34-17)30(10-13-5-7-14(24)8-6-13)21(28-19)35-15-3-2-4-16(9-15)36-23(25,26)27;1-3-2;;/h4-11,17,35H,12-14H2,1-3H3;2-9,17H,10-12H2,1H3;3H,1-2H3;1H4;1H.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride?
7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride has a molecular weight of 1188.41 g/mol, XLogP of 7.79, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-hydroxypropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(oxiran-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 157317220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).