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

C20H13ClF2N4O2 — CID 24857107

IUPAC(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone
SMILESCCn1c(C(=O)c2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C20H13ClF2N4O2/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
InChIKeyXQTYAGSVZORQOE-UHFFFAOYSA-N
MW414.80 g/mol
LogP4.80
Rot. Bonds5

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

(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone (PubChem CID 24857107) has the molecular formula C20H13ClF2N4O2 and a molecular weight of 414.80 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone
PubChem CID24857107
Molecular FormulaC20H13ClF2N4O2
Molecular Weight414.80 g/mol
Exact Mass414.07
IUPAC Name(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone
SMILESCCn1c(C(=O)c2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C20H13ClF2N4O2/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
InChIKeyXQTYAGSVZORQOE-UHFFFAOYSA-N
XLogP4.80
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone (CID 24857107) is (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone is CCn1c(C(=O)c2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21.
What is the InChIKey of (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone?
The InChIKey is XQTYAGSVZORQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O2/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-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone?
(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone has a molecular weight of 414.80 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]methanone is sourced from PubChem (CID 24857107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).