1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C20H22FN5O4 — CID 90158195

IUPAC1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ncnc3c2nc(Oc2cc(F)cc(OC)c2)n3C)C1
InChIInChI=1S/C20H22FN5O4/c1-4-16(27)26-6-5-13(10-26)29-19-17-18(22-11-23-19)25(2)20(24-17)30-15-8-12(21)7-14(9-15)28-3/h7-9,11,13H,4-6,10H2,1-3H3
InChIKeyXPWCASWTMFFOAW-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.69
Rot. Bonds6

About 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90158195) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90158195
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ncnc3c2nc(Oc2cc(F)cc(OC)c2)n3C)C1
InChIInChI=1S/C20H22FN5O4/c1-4-16(27)26-6-5-13(10-26)29-19-17-18(22-11-23-19)25(2)20(24-17)30-15-8-12(21)7-14(9-15)28-3/h7-9,11,13H,4-6,10H2,1-3H3
InChIKeyXPWCASWTMFFOAW-UHFFFAOYSA-N
XLogP2.69
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 118556906
1-[3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90157622
1-[(3S)-3-[9-methyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90166546
1-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90166704
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309531
1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90637305
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-methoxyethanone
CID 91815903
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 74767704
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 90158296
3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid
CID 135309552
(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556965
3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309565

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90158195) is 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Oc2ncnc3c2nc(Oc2cc(F)cc(OC)c2)n3C)C1.
What is the InChIKey of 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is XPWCASWTMFFOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-4-16(27)26-6-5-13(10-26)29-19-17-18(22-11-23-19)25(2)20(24-17)30-15-8-12(21)7-14(9-15)28-3/h7-9,11,13H,4-6,10H2,1-3H3.
What are the key properties of 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 415.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90158195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).