4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline

C20H17F2N5O — CID 87828182

IUPAC4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline
SMILESCCn1c(-c2ccc(N)c(C)c2)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C20H17F2N5O/c1-3-27-18(12-7-8-15(23)11(2)9-12)25-16-10-24-20(26-19(16)27)28-17-13(21)5-4-6-14(17)22/h4-10H,3,23H2,1-2H3
InChIKeyHKSALPOQYQMBAP-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.47
Rot. Bonds4

About 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline

4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline (PubChem CID 87828182) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline
PubChem CID87828182
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline
SMILESCCn1c(-c2ccc(N)c(C)c2)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C20H17F2N5O/c1-3-27-18(12-7-8-15(23)11(2)9-12)25-16-10-24-20(26-19(16)27)28-17-13(21)5-4-6-14(17)22/h4-10H,3,23H2,1-2H3
InChIKeyHKSALPOQYQMBAP-UHFFFAOYSA-N
XLogP4.47
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline?
The IUPAC name of 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline (CID 87828182) is 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline.
What is the SMILES notation for 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline?
The canonical SMILES for 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline is CCn1c(-c2ccc(N)c(C)c2)nc2cnc(Oc3c(F)cccc3F)nc21.
What is the InChIKey of 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline?
The InChIKey is HKSALPOQYQMBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c1-3-27-18(12-7-8-15(23)11(2)9-12)25-16-10-24-20(26-19(16)27)28-17-13(21)5-4-6-14(17)22/h4-10H,3,23H2,1-2H3.
What are the key properties of 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline?
4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline has a molecular weight of 381.39 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline is sourced from PubChem (CID 87828182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).