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

C26H26ClF3N4O5 — CID 90403404

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(OCCCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF3N4O5/c1-32-22-21(23(36)33(25(32)37)12-4-13-35)34(16-18-8-10-19(27)11-9-18)24(31-22)38-14-3-6-17-5-2-7-20(15-17)39-26(28,29)30/h2,5,7-11,15,35H,3-4,6,12-14,16H2,1H3
InChIKeyBOPDPKHCEDPXSW-UHFFFAOYSA-N
MW566.96 g/mol
LogP3.89
Rot. Bonds11

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione (PubChem CID 90403404) has the molecular formula C26H26ClF3N4O5 and a molecular weight of 566.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione
PubChem CID90403404
Molecular FormulaC26H26ClF3N4O5
Molecular Weight566.96 g/mol
Exact Mass566.15
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(OCCCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF3N4O5/c1-32-22-21(23(36)33(25(32)37)12-4-13-35)34(16-18-8-10-19(27)11-9-18)24(31-22)38-14-3-6-17-5-2-7-20(15-17)39-26(28,29)30/h2,5,7-11,15,35H,3-4,6,12-14,16H2,1H3
InChIKeyBOPDPKHCEDPXSW-UHFFFAOYSA-N
XLogP3.89
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.96
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione (CID 90403404) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCCc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione?
The InChIKey is BOPDPKHCEDPXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5/c1-32-22-21(23(36)33(25(32)37)12-4-13-35)34(16-18-8-10-19(27)11-9-18)24(31-22)38-14-3-6-17-5-2-7-20(15-17)39-26(28,29)30/h2,5,7-11,15,35H,3-4,6,12-14,16H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione has a molecular weight of 566.96 g/mol, XLogP of 3.89, 11 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-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione is sourced from PubChem (CID 90403404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).