[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C22H28N8O2 — CID 90166453

IUPAC[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)[C@@H]4CCC[C@H]4N)C3)ncnc21
InChIInChI=1S/C22H28N8O2/c1-3-30-19(14-9-24-13(2)25-10-14)28-18-20(30)26-12-27-21(18)32-15-7-8-29(11-15)22(31)16-5-4-6-17(16)23/h9-10,12,15-17H,3-8,11,23H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyOTYFUFVMASKSGG-GVDBMIGSSA-N
MW436.52 g/mol
LogP1.72
Rot. Bonds5

About [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166453) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166453
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)[C@@H]4CCC[C@H]4N)C3)ncnc21
InChIInChI=1S/C22H28N8O2/c1-3-30-19(14-9-24-13(2)25-10-14)28-18-20(30)26-12-27-21(18)32-15-7-8-29(11-15)22(31)16-5-4-6-17(16)23/h9-10,12,15-17H,3-8,11,23H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyOTYFUFVMASKSGG-GVDBMIGSSA-N
XLogP1.72
TPSA124.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756
[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-spiro[2.4]heptan-2-ylmethanone
CID 123399417
(3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166529
[(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-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine
CID 144626802
[3-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]-cyclopropylmethanone
CID 90157796
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
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861
1-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90166704
6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
CID 129050504

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166453) is [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)[C@@H]4CCC[C@H]4N)C3)ncnc21.
What is the InChIKey of [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is OTYFUFVMASKSGG-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-3-30-19(14-9-24-13(2)25-10-14)28-18-20(30)26-12-27-21(18)32-15-7-8-29(11-15)22(31)16-5-4-6-17(16)23/h9-10,12,15-17H,3-8,11,23H2,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 436.52 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).