8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C25H18Cl2FN5O4 — CID 1045571

IUPAC8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2cccc(F)c2)n(C)c1=O
InChIInChI=1S/C25H18Cl2FN5O4/c1-31-21-20(23(34)32(2)25(31)35)33(13-14-4-3-5-16(28)10-14)24(30-21)37-18-8-6-17(7-9-18)36-22-19(27)11-15(26)12-29-22/h3-12H,13H2,1-2H3
InChIKeyBAMHGJUEPWCWRQ-UHFFFAOYSA-N
MW542.35 g/mol
LogP4.91
Rot. Bonds6

About 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1045571) has the molecular formula C25H18Cl2FN5O4 and a molecular weight of 542.35 g/mol. Its IUPAC name is 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1045571
Molecular FormulaC25H18Cl2FN5O4
Molecular Weight542.35 g/mol
Exact Mass541.07
IUPAC Name8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2cccc(F)c2)n(C)c1=O
InChIInChI=1S/C25H18Cl2FN5O4/c1-31-21-20(23(34)32(2)25(31)35)33(13-14-4-3-5-16(28)10-14)24(30-21)37-18-8-6-17(7-9-18)36-22-19(27)11-15(26)12-29-22/h3-12H,13H2,1-2H3
InChIKeyBAMHGJUEPWCWRQ-UHFFFAOYSA-N
XLogP4.91
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1045571) is 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2cccc(F)c2)n(C)c1=O.
What is the InChIKey of 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BAMHGJUEPWCWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN5O4/c1-31-21-20(23(34)32(2)25(31)35)33(13-14-4-3-5-16(28)10-14)24(30-21)37-18-8-6-17(7-9-18)36-22-19(27)11-15(26)12-29-22/h3-12H,13H2,1-2H3.
What are the key properties of 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 542.35 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1045571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).