4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol

C22H23FN6O2 — CID 46214023

IUPAC4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol
SMILESCc1cc(CCNc2nc(-c3cncc(F)c3)nc3c2ncn3C(C)CO)ccc1O
InChIInChI=1S/C22H23FN6O2/c1-13-7-15(3-4-18(13)31)5-6-25-21-19-22(29(12-26-19)14(2)11-30)28-20(27-21)16-8-17(23)10-24-9-16/h3-4,7-10,12,14,30-31H,5-6,11H2,1-2H3,(H,25,27,28)
InChIKeyKKOKEQLTKXZIJI-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.25
Rot. Bonds7

About 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol

4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol (PubChem CID 46214023) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol.

Molecular Properties

Compound Name4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol
PubChem CID46214023
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol
SMILESCc1cc(CCNc2nc(-c3cncc(F)c3)nc3c2ncn3C(C)CO)ccc1O
InChIInChI=1S/C22H23FN6O2/c1-13-7-15(3-4-18(13)31)5-6-25-21-19-22(29(12-26-19)14(2)11-30)28-20(27-21)16-8-17(23)10-24-9-16/h3-4,7-10,12,14,30-31H,5-6,11H2,1-2H3,(H,25,27,28)
InChIKeyKKOKEQLTKXZIJI-UHFFFAOYSA-N
XLogP3.25
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
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-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol?
The IUPAC name of 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol (CID 46214023) is 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol.
What is the SMILES notation for 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol?
The canonical SMILES for 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol is Cc1cc(CCNc2nc(-c3cncc(F)c3)nc3c2ncn3C(C)CO)ccc1O.
What is the InChIKey of 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol?
The InChIKey is KKOKEQLTKXZIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-13-7-15(3-4-18(13)31)5-6-25-21-19-22(29(12-26-19)14(2)11-30)28-20(27-21)16-8-17(23)10-24-9-16/h3-4,7-10,12,14,30-31H,5-6,11H2,1-2H3,(H,25,27,28).
What are the key properties of 4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol?
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol has a molecular weight of 422.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 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-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol is sourced from PubChem (CID 46214023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).