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

C19H14ClF2N5O — CID 24857371

IUPACN-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine
SMILESCCn1c(Nc2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C19H14ClF2N5O/c1-2-27-17-15(25-18(27)24-14-9-4-3-6-11(14)20)10-23-19(26-17)28-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)
InChIKeyBEVYMZDWJMHJMY-UHFFFAOYSA-N
MW401.80 g/mol
LogP5.31
Rot. Bonds5

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

N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine (PubChem CID 24857371) has the molecular formula C19H14ClF2N5O and a molecular weight of 401.80 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine
PubChem CID24857371
Molecular FormulaC19H14ClF2N5O
Molecular Weight401.80 g/mol
Exact Mass401.09
IUPAC NameN-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine
SMILESCCn1c(Nc2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C19H14ClF2N5O/c1-2-27-17-15(25-18(27)24-14-9-4-3-6-11(14)20)10-23-19(26-17)28-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)
InChIKeyBEVYMZDWJMHJMY-UHFFFAOYSA-N
XLogP5.31
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.80
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine?
The IUPAC name of N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine (CID 24857371) is N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine.
What is the SMILES notation for N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine?
The canonical SMILES for N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine is CCn1c(Nc2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21.
What is the InChIKey of N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine?
The InChIKey is BEVYMZDWJMHJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O/c1-2-27-17-15(25-18(27)24-14-9-4-3-6-11(14)20)10-23-19(26-17)28-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25).
What are the key properties of N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine?
N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine has a molecular weight of 401.80 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine is sourced from PubChem (CID 24857371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).