8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine

C19H15ClF2N6 — CID 6852209

IUPAC8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine
SMILESCCn1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21
InChIInChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyZWKOUFZHPNIQSH-UHFFFAOYSA-N
MW400.82 g/mol
LogP5.26
Rot. Bonds5

About 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine

8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine (PubChem CID 6852209) has the molecular formula C19H15ClF2N6 and a molecular weight of 400.82 g/mol. Its IUPAC name is 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine
PubChem CID6852209
Molecular FormulaC19H15ClF2N6
Molecular Weight400.82 g/mol
Exact Mass400.10
IUPAC Name8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine
SMILESCCn1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21
InChIInChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyZWKOUFZHPNIQSH-UHFFFAOYSA-N
XLogP5.26
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.82
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine?
The IUPAC name of 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine (CID 6852209) is 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine.
What is the SMILES notation for 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine?
The canonical SMILES for 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine is CCn1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21.
What is the InChIKey of 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine?
The InChIKey is ZWKOUFZHPNIQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27).
What are the key properties of 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine?
8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine has a molecular weight of 400.82 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine is sourced from PubChem (CID 6852209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).