[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone

C20H13F3N4O2 — CID 24857105

IUPAC[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone
SMILESCCn1c(C(=O)c2ccccc2F)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C20H13F3N4O2/c1-2-27-18-15(25-19(27)16(28)11-6-3-4-7-12(11)21)10-24-20(26-18)29-17-13(22)8-5-9-14(17)23/h3-10H,2H2,1H3
InChIKeyPMJRNRWAFXXKEI-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.29
Rot. Bonds5

About [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone

[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone (PubChem CID 24857105) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone
PubChem CID24857105
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone
SMILESCCn1c(C(=O)c2ccccc2F)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C20H13F3N4O2/c1-2-27-18-15(25-19(27)16(28)11-6-3-4-7-12(11)21)10-24-20(26-18)29-17-13(22)8-5-9-14(17)23/h3-10H,2H2,1H3
InChIKeyPMJRNRWAFXXKEI-UHFFFAOYSA-N
XLogP4.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone (CID 24857105) is [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone is CCn1c(C(=O)c2ccccc2F)nc2cnc(Oc3c(F)cccc3F)nc21.
What is the InChIKey of [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone?
The InChIKey is PMJRNRWAFXXKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c1-2-27-18-15(25-19(27)16(28)11-6-3-4-7-12(11)21)10-24-20(26-18)29-17-13(22)8-5-9-14(17)23/h3-10H,2H2,1H3.
What are the key properties of [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone?
[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone has a molecular weight of 398.34 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 24857105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).