cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C22H27N7O2 — CID 123396756

IUPACcyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)C4CCCC4)C3)ncnc21
InChIInChI=1S/C22H27N7O2/c1-3-29-19(16-10-23-14(2)24-11-16)27-18-20(29)25-13-26-21(18)31-17-8-9-28(12-17)22(30)15-6-4-5-7-15/h10-11,13,15,17H,3-9,12H2,1-2H3
InChIKeyYKJSVSIDEJVBOF-UHFFFAOYSA-N
MW421.51 g/mol
LogP2.78
Rot. Bonds5

About cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 123396756) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID123396756
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Namecyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)C4CCCC4)C3)ncnc21
InChIInChI=1S/C22H27N7O2/c1-3-29-19(16-10-23-14(2)24-11-16)27-18-20(29)25-13-26-21(18)31-17-8-9-28(12-17)22(30)15-6-4-5-7-15/h10-11,13,15,17H,3-9,12H2,1-2H3
InChIKeyYKJSVSIDEJVBOF-UHFFFAOYSA-N
XLogP2.78
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166453
[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
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
[3-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]-cyclopropylmethanone
CID 90157796
[(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-[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
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 140856789
1-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90166704

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 123396756) is cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(OC3CCN(C(=O)C4CCCC4)C3)ncnc21.
What is the InChIKey of cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is YKJSVSIDEJVBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-3-29-19(16-10-23-14(2)24-11-16)27-18-20(29)25-13-26-21(18)31-17-8-9-28(12-17)22(30)15-6-4-5-7-15/h10-11,13,15,17H,3-9,12H2,1-2H3.
What are the key properties of cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 421.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 123396756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).