9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine

C20H19FN6O — CID 24810999

IUPAC9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILESCCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(OC)cc3)nc21
InChIInChI=1S/C20H19FN6O/c1-3-27-18-17(25-20(27)24-16-7-5-4-6-15(16)21)12-22-19(26-18)23-13-8-10-14(28-2)11-9-13/h4-12H,3H2,1-2H3,(H,24,25)(H,22,23,26)
InChIKeyQIQWHUHEIKULHZ-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.48
Rot. Bonds6

About 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine

9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine (PubChem CID 24810999) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine.

Molecular Properties

Compound Name9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
PubChem CID24810999
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILESCCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(OC)cc3)nc21
InChIInChI=1S/C20H19FN6O/c1-3-27-18-17(25-20(27)24-16-7-5-4-6-15(16)21)12-22-19(26-18)23-13-8-10-14(28-2)11-9-13/h4-12H,3H2,1-2H3,(H,24,25)(H,22,23,26)
InChIKeyQIQWHUHEIKULHZ-UHFFFAOYSA-N
XLogP4.48
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The IUPAC name of 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine (CID 24810999) is 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine.
What is the SMILES notation for 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The canonical SMILES for 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine is CCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(OC)cc3)nc21.
What is the InChIKey of 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The InChIKey is QIQWHUHEIKULHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-3-27-18-17(25-20(27)24-16-7-5-4-6-15(16)21)12-22-19(26-18)23-13-8-10-14(28-2)11-9-13/h4-12H,3H2,1-2H3,(H,24,25)(H,22,23,26).
What are the key properties of 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine has a molecular weight of 378.41 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine is sourced from PubChem (CID 24810999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).