2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol

C19H15F2N5O2 — CID 24857195

IUPAC2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol
SMILESCCn1c(Nc2ccccc2O)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C19H15F2N5O2/c1-2-26-17-14(24-18(26)23-13-8-3-4-9-15(13)27)10-22-19(25-17)28-16-11(20)6-5-7-12(16)21/h3-10,27H,2H2,1H3,(H,23,24)
InChIKeyMBSMLZXGQQDQRT-UHFFFAOYSA-N
MW383.36 g/mol
LogP4.37
Rot. Bonds5

About 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol

2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol (PubChem CID 24857195) has the molecular formula C19H15F2N5O2 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol.

Molecular Properties

Compound Name2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol
PubChem CID24857195
Molecular FormulaC19H15F2N5O2
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol
SMILESCCn1c(Nc2ccccc2O)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C19H15F2N5O2/c1-2-26-17-14(24-18(26)23-13-8-3-4-9-15(13)27)10-22-19(25-17)28-16-11(20)6-5-7-12(16)21/h3-10,27H,2H2,1H3,(H,23,24)
InChIKeyMBSMLZXGQQDQRT-UHFFFAOYSA-N
XLogP4.37
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol?
The IUPAC name of 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol (CID 24857195) is 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol.
What is the SMILES notation for 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol?
The canonical SMILES for 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol is CCn1c(Nc2ccccc2O)nc2cnc(Oc3c(F)cccc3F)nc21.
What is the InChIKey of 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol?
The InChIKey is MBSMLZXGQQDQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O2/c1-2-26-17-14(24-18(26)23-13-8-3-4-9-15(13)27)10-22-19(25-17)28-16-11(20)6-5-7-12(16)21/h3-10,27H,2H2,1H3,(H,23,24).
What are the key properties of 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol?
2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol has a molecular weight of 383.36 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]amino]phenol is sourced from PubChem (CID 24857195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).