cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone

C22H22F3N5O2 — CID 90158247

IUPACcyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(OC3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H22F3N5O2/c1-2-30-18(13-5-7-15(8-6-13)22(23,24)25)28-17-19(30)26-12-27-20(17)32-16-9-10-29(11-16)21(31)14-3-4-14/h5-8,12,14,16H,2-4,9-11H2,1H3
InChIKeyKHRIEONTLHPNDX-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.92
Rot. Bonds5

About cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90158247) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90158247
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Namecyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(OC3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H22F3N5O2/c1-2-30-18(13-5-7-15(8-6-13)22(23,24)25)28-17-19(30)26-12-27-20(17)32-16-9-10-29(11-16)21(31)14-3-4-14/h5-8,12,14,16H,2-4,9-11H2,1H3
InChIKeyKHRIEONTLHPNDX-UHFFFAOYSA-N
XLogP3.92
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861
[3-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]-cyclopropylmethanone
CID 90157796
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756
[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166453
(3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166529
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309531
1-[3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90157622
[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-spiro[2.4]heptan-2-ylmethanone
CID 123399417
1-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90166704
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 90158723
9-ethyl-6-pyrrolidin-3-yloxy-8-[6-(trifluoromethyl)-3-pyridinyl]purine
CID 90158177
1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 118556906

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90158247) is cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(OC3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is KHRIEONTLHPNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-2-30-18(13-5-7-15(8-6-13)22(23,24)25)28-17-19(30)26-12-27-20(17)32-16-9-10-29(11-16)21(31)14-3-4-14/h5-8,12,14,16H,2-4,9-11H2,1H3.
What are the key properties of cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 445.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90158247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).