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

C26H28F3N5O5 — CID 90402352

IUPAC7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C26H28F3N5O5/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/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3
InChIKeyWOTQXWSHJOLWPO-UHFFFAOYSA-N
MW547.53 g/mol
LogP3.08
Rot. Bonds10

About 7-[[4-[(dimethylamino)methyl]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 (PubChem CID 90402352) has the molecular formula C26H28F3N5O5 and a molecular weight of 547.53 g/mol. Its IUPAC name is 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402352
Molecular FormulaC26H28F3N5O5
Molecular Weight547.53 g/mol
Exact Mass547.20
IUPAC Name7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C26H28F3N5O5/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/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3
InChIKeyWOTQXWSHJOLWPO-UHFFFAOYSA-N
XLogP3.08
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402352) is 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.
What is the InChIKey of 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is WOTQXWSHJOLWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5/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/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3.
What are the key properties of 7-[[4-[(dimethylamino)methyl]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 has a molecular weight of 547.53 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).