[(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol

C12H16FN5O — CID 128979586

IUPAC[(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol
SMILESCCn1cnc2c(N3C[C@@H](F)C[C@H]3CO)ncnc21
InChIInChI=1S/C12H16FN5O/c1-2-17-7-16-10-11(17)14-6-15-12(10)18-4-8(13)3-9(18)5-19/h6-9,19H,2-5H2,1H3/t8-,9-/m0/s1
InChIKeyFEFUGYAXNQUYDN-IUCAKERBSA-N
MW265.29 g/mol
LogP0.76
Rot. Bonds3

About [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol

[(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol (PubChem CID 128979586) has the molecular formula C12H16FN5O and a molecular weight of 265.29 g/mol. Its IUPAC name is [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol
PubChem CID128979586
Molecular FormulaC12H16FN5O
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name[(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol
SMILESCCn1cnc2c(N3C[C@@H](F)C[C@H]3CO)ncnc21
InChIInChI=1S/C12H16FN5O/c1-2-17-7-16-10-11(17)14-6-15-12(10)18-4-8(13)3-9(18)5-19/h6-9,19H,2-5H2,1H3/t8-,9-/m0/s1
InChIKeyFEFUGYAXNQUYDN-IUCAKERBSA-N
XLogP0.76
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,4-diethylpiperazin-1-yl)-9-ethylpurine
CID 126818343
6-[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-9-ethylpurine
CID 124872852
6-[2-(ethoxymethyl)piperidin-1-yl]-9-ethylpurine
CID 122152956
(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100727655
6-[(2R)-3,3-dimethyl-2-pyridin-3-ylazetidin-1-yl]-9-ethylpurine
CID 124886979
9-ethyl-6-(4-phenylpiperazin-1-yl)purine
CID 155980574
9-ethyl-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]purine
CID 124735733
(4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide
CID 166207068
6-(4-ethylpiperazin-1-yl)-9-propylpurine
CID 155561410
9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine
CID 155977133
2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155977098
6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 155980586

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol (CID 128979586) is [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol is CCn1cnc2c(N3C[C@@H](F)C[C@H]3CO)ncnc21.
What is the InChIKey of [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol?
The InChIKey is FEFUGYAXNQUYDN-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16FN5O/c1-2-17-7-16-10-11(17)14-6-15-12(10)18-4-8(13)3-9(18)5-19/h6-9,19H,2-5H2,1H3/t8-,9-/m0/s1.
What are the key properties of [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol?
[(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol has a molecular weight of 265.29 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 128979586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).