2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol

C24H23FN6O — CID 159036566

IUPAC2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol
SMILESCC(CO)n1cnc2c(NCCC3=CCc4ccccc43)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C24H23FN6O/c1-15(13-32)31-14-28-21-23(27-9-8-17-7-6-16-4-2-3-5-20(16)17)29-22(30-24(21)31)18-10-19(25)12-26-11-18/h2-5,7,10-12,14-15,32H,6,8-9,13H2,1H3,(H,27,29,30)
InChIKeyJVNKDVWXBLANCC-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.02
Rot. Bonds7

About 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol

2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol (PubChem CID 159036566) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol
PubChem CID159036566
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol
SMILESCC(CO)n1cnc2c(NCCC3=CCc4ccccc43)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C24H23FN6O/c1-15(13-32)31-14-28-21-23(27-9-8-17-7-6-16-4-2-3-5-20(16)17)29-22(30-24(21)31)18-10-19(25)12-26-11-18/h2-5,7,10-12,14-15,32H,6,8-9,13H2,1H3,(H,27,29,30)
InChIKeyJVNKDVWXBLANCC-UHFFFAOYSA-N
XLogP4.02
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol?
The IUPAC name of 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol (CID 159036566) is 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol.
What is the SMILES notation for 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol?
The canonical SMILES for 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol is CC(CO)n1cnc2c(NCCC3=CCc4ccccc43)nc(-c3cncc(F)c3)nc21.
What is the InChIKey of 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol?
The InChIKey is JVNKDVWXBLANCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-15(13-32)31-14-28-21-23(27-9-8-17-7-6-16-4-2-3-5-20(16)17)29-22(30-24(21)31)18-10-19(25)12-26-11-18/h2-5,7,10-12,14-15,32H,6,8-9,13H2,1H3,(H,27,29,30).
What are the key properties of 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol?
2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol has a molecular weight of 430.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol is sourced from PubChem (CID 159036566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).