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

C20H22F2N8O2 — CID 90166529

IUPAC(3,3-difluoroazetidin-1-yl)-[(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)N4CC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C20H22F2N8O2/c1-3-30-16(13-6-23-12(2)24-7-13)27-15-17(30)25-11-26-18(15)32-14-4-5-28(8-14)19(31)29-9-20(21,22)10-29/h6-7,11,14H,3-5,8-10H2,1-2H3/t14-/m0/s1
InChIKeyWHALQHANBBETNA-AWEZNQCLSA-N
MW444.45 g/mol
LogP2.14
Rot. Bonds4

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

(3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166529) has the molecular formula C20H22F2N8O2 and a molecular weight of 444.45 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166529
Molecular FormulaC20H22F2N8O2
Molecular Weight444.45 g/mol
Exact Mass444.18
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(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)N4CC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C20H22F2N8O2/c1-3-30-16(13-6-23-12(2)24-7-13)27-15-17(30)25-11-26-18(15)32-14-4-5-28(8-14)19(31)29-9-20(21,22)10-29/h6-7,11,14H,3-5,8-10H2,1-2H3/t14-/m0/s1
InChIKeyWHALQHANBBETNA-AWEZNQCLSA-N
XLogP2.14
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756
[(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
[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-spiro[2.4]heptan-2-ylmethanone
CID 123399417
[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166453
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-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90157622
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309531
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine
CID 144626802
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
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 (3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166529) is (3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(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)N4CC(F)(F)C4)C3)ncnc21.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is WHALQHANBBETNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F2N8O2/c1-3-30-16(13-6-23-12(2)24-7-13)27-15-17(30)25-11-26-18(15)32-14-4-5-28(8-14)19(31)29-9-20(21,22)10-29/h6-7,11,14H,3-5,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 444.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).