7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione

C25H24ClF3N4O5 — CID 85473176

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(CO)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O5/c1-31-22-20(23(36)32(24(31)37)10-3-11-34)33(13-15-6-8-17(26)9-7-15)21(30-22)19(14-35)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,34-35H,3,10-11,13-14H2,1H3
InChIKeyINYNQIHIEPLTTE-UHFFFAOYSA-N
MW552.94 g/mol
LogP3.00
Rot. Bonds9

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

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione (PubChem CID 85473176) has the molecular formula C25H24ClF3N4O5 and a molecular weight of 552.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione
PubChem CID85473176
Molecular FormulaC25H24ClF3N4O5
Molecular Weight552.94 g/mol
Exact Mass552.14
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(CO)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O5/c1-31-22-20(23(36)32(24(31)37)10-3-11-34)33(13-15-6-8-17(26)9-7-15)21(30-22)19(14-35)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,34-35H,3,10-11,13-14H2,1H3
InChIKeyINYNQIHIEPLTTE-UHFFFAOYSA-N
XLogP3.00
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.94
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione (CID 85473176) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(CO)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione?
The InChIKey is INYNQIHIEPLTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5/c1-31-22-20(23(36)32(24(31)37)10-3-11-34)33(13-15-6-8-17(26)9-7-15)21(30-22)19(14-35)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,34-35H,3,10-11,13-14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione has a molecular weight of 552.94 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 85473176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).