N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine

C19H13Cl2F2N5O — CID 24857278

IUPACN-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine
SMILESCCn1c(Nc2cccc(Cl)c2Cl)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C19H13Cl2F2N5O/c1-2-28-17-14(26-18(28)25-13-8-3-5-10(20)15(13)21)9-24-19(27-17)29-16-11(22)6-4-7-12(16)23/h3-9H,2H2,1H3,(H,25,26)
InChIKeyITEHHCXWBYGSPT-UHFFFAOYSA-N
MW436.25 g/mol
LogP5.97
Rot. Bonds5

About N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine

N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine (PubChem CID 24857278) has the molecular formula C19H13Cl2F2N5O and a molecular weight of 436.25 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine
PubChem CID24857278
Molecular FormulaC19H13Cl2F2N5O
Molecular Weight436.25 g/mol
Exact Mass435.05
IUPAC NameN-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine
SMILESCCn1c(Nc2cccc(Cl)c2Cl)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C19H13Cl2F2N5O/c1-2-28-17-14(26-18(28)25-13-8-3-5-10(20)15(13)21)9-24-19(27-17)29-16-11(22)6-4-7-12(16)23/h3-9H,2H2,1H3,(H,25,26)
InChIKeyITEHHCXWBYGSPT-UHFFFAOYSA-N
XLogP5.97
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.25
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine?
The IUPAC name of N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine (CID 24857278) is N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine is CCn1c(Nc2cccc(Cl)c2Cl)nc2cnc(Oc3c(F)cccc3F)nc21.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine?
The InChIKey is ITEHHCXWBYGSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F2N5O/c1-2-28-17-14(26-18(28)25-13-8-3-5-10(20)15(13)21)9-24-19(27-17)29-16-11(22)6-4-7-12(16)23/h3-9H,2H2,1H3,(H,25,26).
What are the key properties of N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine?
N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine has a molecular weight of 436.25 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine is sourced from PubChem (CID 24857278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).