7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C26H24ClF3N4O5 — CID 90402472

IUPAC7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CC2CCCC2O)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClF3N4O5/c1-32-22-21(23(36)34(25(32)37)14-16-4-2-7-20(16)35)33(13-15-8-10-17(27)11-9-15)24(31-22)38-18-5-3-6-19(12-18)39-26(28,29)30/h3,5-6,8-12,16,20,35H,2,4,7,13-14H2,1H3
InChIKeyAVIROVKZENTOTF-UHFFFAOYSA-N
MW564.95 g/mol
LogP4.45
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402472) has the molecular formula C26H24ClF3N4O5 and a molecular weight of 564.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402472
Molecular FormulaC26H24ClF3N4O5
Molecular Weight564.95 g/mol
Exact Mass564.14
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CC2CCCC2O)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClF3N4O5/c1-32-22-21(23(36)34(25(32)37)14-16-4-2-7-20(16)35)33(13-15-8-10-17(27)11-9-15)24(31-22)38-18-5-3-6-19(12-18)39-26(28,29)30/h3,5-6,8-12,16,20,35H,2,4,7,13-14H2,1H3
InChIKeyAVIROVKZENTOTF-UHFFFAOYSA-N
XLogP4.45
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402472) is 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CC2CCCC2O)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is AVIROVKZENTOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O5/c1-32-22-21(23(36)34(25(32)37)14-16-4-2-7-20(16)35)33(13-15-8-10-17(27)11-9-15)24(31-22)38-18-5-3-6-19(12-18)39-26(28,29)30/h3,5-6,8-12,16,20,35H,2,4,7,13-14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 564.95 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).