7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C44H47F6N7O11 — CID 158982923

IUPAC7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCO.CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.CCn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
InChIInChI=1S/C24H23F3N4O5.C18H18F3N3O5.C2H6O/c1-2-29-20-19(21(33)30(23(29)34)12-7-13-32)31(15-16-8-4-3-5-9-16)22(28-20)35-17-10-6-11-18(14-17)36-24(25,26)27;1-2-23-15-13(16(26)24(17(23)27)7-4-8-25)10-14(22-15)28-11-5-3-6-12(9-11)29-18(19,20)21;1-2-3/h3-6,8-11,14,32H,2,7,12-13,15H2,1H3;3,5-6,9,25H,2,4,7-8,10H2,1H3;3H,2H2,1H3
InChIKeyJPFMRWWHFROUPZ-UHFFFAOYSA-N
MW963.89 g/mol
LogP5.48
Rot. Bonds15

About 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158982923) has the molecular formula C44H47F6N7O11 and a molecular weight of 963.89 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID158982923
Molecular FormulaC44H47F6N7O11
Molecular Weight963.89 g/mol
Exact Mass963.32
IUPAC Name7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCO.CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.CCn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
InChIInChI=1S/C24H23F3N4O5.C18H18F3N3O5.C2H6O/c1-2-29-20-19(21(33)30(23(29)34)12-7-13-32)31(15-16-8-4-3-5-9-16)22(28-20)35-17-10-6-11-18(14-17)36-24(25,26)27;1-2-23-15-13(16(26)24(17(23)27)7-4-8-25)10-14(22-15)28-11-5-3-6-12(9-11)29-18(19,20)21;1-2-3/h3-6,8-11,14,32H,2,7,12-13,15H2,1H3;3,5-6,9,25H,2,4,7-8,10H2,1H3;3H,2H2,1H3
InChIKeyJPFMRWWHFROUPZ-UHFFFAOYSA-N
XLogP5.48
TPSA215.79 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.89
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione 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
1-[(2-Fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 1303047
7-(3-methoxybenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1227355
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[3-(trifluoromethyl)benzyl]-3,7-dihydro-1H-purine-2,6-dione
CID 3516530
7-(2-fluorobenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4280649
7-(4-fluorobenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 24015423
1,3-Dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 85471858
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 86298710
7-[(4-Fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90402331
7-[(4-Chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402333
1-(3-Hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402334

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158982923) is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCO.CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.CCn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.
What is the InChIKey of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JPFMRWWHFROUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5.C18H18F3N3O5.C2H6O/c1-2-29-20-19(21(33)30(23(29)34)12-7-13-32)31(15-16-8-4-3-5-9-16)22(28-20)35-17-10-6-11-18(14-17)36-24(25,26)27;1-2-23-15-13(16(26)24(17(23)27)7-4-8-25)10-14(22-15)28-11-5-3-6-12(9-11)29-18(19,20)21;1-2-3/h3-6,8-11,14,32H,2,7,12-13,15H2,1H3;3,5-6,9,25H,2,4,7-8,10H2,1H3;3H,2H2,1H3.
What are the key properties of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 963.89 g/mol, XLogP of 5.48, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158982923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).