2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine

C19H16F2N6O — CID 24857369

IUPAC2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine
SMILESCCn1c(Nc2ccccc2N)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C19H16F2N6O/c1-2-27-17-15(25-18(27)24-14-9-4-3-8-13(14)22)10-23-19(26-17)28-16-11(20)6-5-7-12(16)21/h3-10H,2,22H2,1H3,(H,24,25)
InChIKeyIGTYXDBSEQGEON-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.24
Rot. Bonds5

About 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine

2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine (PubChem CID 24857369) has the molecular formula C19H16F2N6O and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine
PubChem CID24857369
Molecular FormulaC19H16F2N6O
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine
SMILESCCn1c(Nc2ccccc2N)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C19H16F2N6O/c1-2-27-17-15(25-18(27)24-14-9-4-3-8-13(14)22)10-23-19(26-17)28-16-11(20)6-5-7-12(16)21/h3-10H,2,22H2,1H3,(H,24,25)
InChIKeyIGTYXDBSEQGEON-UHFFFAOYSA-N
XLogP4.24
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine (CID 24857369) is 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine is CCn1c(Nc2ccccc2N)nc2cnc(Oc3c(F)cccc3F)nc21.
What is the InChIKey of 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine?
The InChIKey is IGTYXDBSEQGEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O/c1-2-27-17-15(25-18(27)24-14-9-4-3-8-13(14)22)10-23-19(26-17)28-16-11(20)6-5-7-12(16)21/h3-10H,2,22H2,1H3,(H,24,25).
What are the key properties of 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine?
2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine has a molecular weight of 382.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]benzene-1,2-diamine is sourced from PubChem (CID 24857369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).