4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine

C20H24FN5O2S — CID 66597121

IUPAC4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine
SMILESCCc1nc2c(N3CCOCC3)nc(Sc3ccc(OC)cc3)nc2n1CCF
InChIInChI=1S/C20H24FN5O2S/c1-3-16-22-17-18(25-10-12-28-13-11-25)23-20(24-19(17)26(16)9-8-21)29-15-6-4-14(27-2)5-7-15/h4-7H,3,8-13H2,1-2H3
InChIKeyRFDJJLSNUYBKNW-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.35
Rot. Bonds7

About 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine

4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine (PubChem CID 66597121) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine
PubChem CID66597121
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC Name4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine
SMILESCCc1nc2c(N3CCOCC3)nc(Sc3ccc(OC)cc3)nc2n1CCF
InChIInChI=1S/C20H24FN5O2S/c1-3-16-22-17-18(25-10-12-28-13-11-25)23-20(24-19(17)26(16)9-8-21)29-15-6-4-14(27-2)5-7-15/h4-7H,3,8-13H2,1-2H3
InChIKeyRFDJJLSNUYBKNW-UHFFFAOYSA-N
XLogP3.35
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine?
The IUPAC name of 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine (CID 66597121) is 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine?
The canonical SMILES for 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine is CCc1nc2c(N3CCOCC3)nc(Sc3ccc(OC)cc3)nc2n1CCF.
What is the InChIKey of 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine?
The InChIKey is RFDJJLSNUYBKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-3-16-22-17-18(25-10-12-28-13-11-25)23-20(24-19(17)26(16)9-8-21)29-15-6-4-14(27-2)5-7-15/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine?
4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine has a molecular weight of 417.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-ethyl-9-(2-fluoroethyl)-2-(4-methoxyphenyl)sulfanylpurin-6-yl]morpholine is sourced from PubChem (CID 66597121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).