[3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone

C20H19FN8O3 — CID 90159512

IUPAC[3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCOc1ncc(-c2nc3ncnc(OC4CCN(C(=O)c5ccn(C)n5)C4)c3[nH]2)cc1F
InChIInChI=1S/C20H19FN8O3/c1-28-5-4-14(27-28)20(30)29-6-3-12(9-29)32-19-15-17(23-10-24-19)26-16(25-15)11-7-13(21)18(31-2)22-8-11/h4-5,7-8,10,12H,3,6,9H2,1-2H3,(H,23,24,25,26)
InChIKeyPENYSDQXKZKOHO-UHFFFAOYSA-N
MW438.42 g/mol
LogP1.59
Rot. Bonds5

About [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone

[3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 90159512) has the molecular formula C20H19FN8O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID90159512
Molecular FormulaC20H19FN8O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name[3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCOc1ncc(-c2nc3ncnc(OC4CCN(C(=O)c5ccn(C)n5)C4)c3[nH]2)cc1F
InChIInChI=1S/C20H19FN8O3/c1-28-5-4-14(27-28)20(30)29-6-3-12(9-29)32-19-15-17(23-10-24-19)26-16(25-15)11-7-13(21)18(31-2)22-8-11/h4-5,7-8,10,12H,3,6,9H2,1-2H3,(H,23,24,25,26)
InChIKeyPENYSDQXKZKOHO-UHFFFAOYSA-N
XLogP1.59
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 90159512) is [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is COc1ncc(-c2nc3ncnc(OC4CCN(C(=O)c5ccn(C)n5)C4)c3[nH]2)cc1F.
What is the InChIKey of [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is PENYSDQXKZKOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O3/c1-28-5-4-14(27-28)20(30)29-6-3-12(9-29)32-19-15-17(23-10-24-19)26-16(25-15)11-7-13(21)18(31-2)22-8-11/h4-5,7-8,10,12H,3,6,9H2,1-2H3,(H,23,24,25,26).
What are the key properties of [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 438.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-7H-purin-6-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 90159512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).