4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol

C21H19FN6O2 — CID 46214370

IUPAC4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(-c3cncc(F)c3)nc3c2ncn3C2COC2)cc1
InChIInChI=1S/C21H19FN6O2/c22-15-7-14(8-23-9-15)19-26-20(24-6-5-13-1-3-17(29)4-2-13)18-21(27-19)28(12-25-18)16-10-30-11-16/h1-4,7-9,12,16,29H,5-6,10-11H2,(H,24,26,27)
InChIKeyUARCCQSMYVIFGS-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol

4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol (PubChem CID 46214370) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol
PubChem CID46214370
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(-c3cncc(F)c3)nc3c2ncn3C2COC2)cc1
InChIInChI=1S/C21H19FN6O2/c22-15-7-14(8-23-9-15)19-26-20(24-6-5-13-1-3-17(29)4-2-13)18-21(27-19)28(12-25-18)16-10-30-11-16/h1-4,7-9,12,16,29H,5-6,10-11H2,(H,24,26,27)
InChIKeyUARCCQSMYVIFGS-UHFFFAOYSA-N
XLogP2.96
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol (CID 46214370) is 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(-c3cncc(F)c3)nc3c2ncn3C2COC2)cc1.
What is the InChIKey of 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol?
The InChIKey is UARCCQSMYVIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c22-15-7-14(8-23-9-15)19-26-20(24-6-5-13-1-3-17(29)4-2-13)18-21(27-19)28(12-25-18)16-10-30-11-16/h1-4,7-9,12,16,29H,5-6,10-11H2,(H,24,26,27).
What are the key properties of 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol has a molecular weight of 406.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 46214370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).