1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C20H21F3N6O3 — CID 118556906

IUPAC1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnc(OC)c(C(F)(F)F)c2)n3C)C1
InChIInChI=1S/C20H21F3N6O3/c1-4-14(30)29-6-5-12(9-29)32-19-15-17(25-10-26-19)28(2)16(27-15)11-7-13(20(21,22)23)18(31-3)24-8-11/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyXGRMAKCCLMTNRD-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.84
Rot. Bonds5

About 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 118556906) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID118556906
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnc(OC)c(C(F)(F)F)c2)n3C)C1
InChIInChI=1S/C20H21F3N6O3/c1-4-14(30)29-6-5-12(9-29)32-19-15-17(25-10-26-19)28(2)16(27-15)11-7-13(20(21,22)23)18(31-3)24-8-11/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyXGRMAKCCLMTNRD-UHFFFAOYSA-N
XLogP2.84
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90157622
[3-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]-cyclopropylmethanone
CID 90157796
1-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90166704
1-[3-[8-(3-fluoro-5-methoxyphenoxy)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90158195
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309531
1-[(3S)-3-[9-methyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90166546
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol
CID 144626843
[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-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309565
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 118556906) is 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnc(OC)c(C(F)(F)F)c2)n3C)C1.
What is the InChIKey of 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is XGRMAKCCLMTNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-4-14(30)29-6-5-12(9-29)32-19-15-17(25-10-26-19)28(2)16(27-15)11-7-13(20(21,22)23)18(31-3)24-8-11/h7-8,10,12H,4-6,9H2,1-3H3.
What are the key properties of 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 450.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118556906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).