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

C25H17Cl3FN5O4 — CID 4313592

IUPAC7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2ccc(F)cc2Cl)n(C)c1=O
InChIInChI=1S/C25H17Cl3FN5O4/c1-32-21-20(23(35)33(2)25(32)36)34(12-13-3-4-15(29)10-18(13)27)24(31-21)38-17-7-5-16(6-8-17)37-22-19(28)9-14(26)11-30-22/h3-11H,12H2,1-2H3
InChIKeyJMNJWYACDKZRQF-UHFFFAOYSA-N
MW576.80 g/mol
LogP5.56
Rot. Bonds6

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

7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 4313592) has the molecular formula C25H17Cl3FN5O4 and a molecular weight of 576.80 g/mol. Its IUPAC name is 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
PubChem CID4313592
Molecular FormulaC25H17Cl3FN5O4
Molecular Weight576.80 g/mol
Exact Mass575.03
IUPAC Name7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2ccc(F)cc2Cl)n(C)c1=O
InChIInChI=1S/C25H17Cl3FN5O4/c1-32-21-20(23(35)33(2)25(32)36)34(12-13-3-4-15(29)10-18(13)27)24(31-21)38-17-7-5-16(6-8-17)37-22-19(28)9-14(26)11-30-22/h3-11H,12H2,1-2H3
InChIKeyJMNJWYACDKZRQF-UHFFFAOYSA-N
XLogP5.56
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.80
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione (CID 4313592) is 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2ccc(F)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JMNJWYACDKZRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3FN5O4/c1-32-21-20(23(35)33(2)25(32)36)34(12-13-3-4-15(29)10-18(13)27)24(31-21)38-17-7-5-16(6-8-17)37-22-19(28)9-14(26)11-30-22/h3-11H,12H2,1-2H3.
What are the key properties of 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 576.80 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-fluorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4313592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).