[(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol

C13H11ClFN3O2 — CID 143731872

IUPAC[(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol
SMILESC#C[C@H]1CC(CO)OC1n1cc(F)c2c(Cl)ncnc21
InChIInChI=1S/C13H11ClFN3O2/c1-2-7-3-8(5-19)20-13(7)18-4-9(15)10-11(14)16-6-17-12(10)18/h1,4,6-8,13,19H,3,5H2/t7-,8?,13?/m0/s1
InChIKeyUHKNTTZOOVTWLJ-DWHFKYGWSA-N
MW295.70 g/mol
LogP1.75
Rot. Bonds2

About [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol

[(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol (PubChem CID 143731872) has the molecular formula C13H11ClFN3O2 and a molecular weight of 295.70 g/mol. Its IUPAC name is [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol
PubChem CID143731872
Molecular FormulaC13H11ClFN3O2
Molecular Weight295.70 g/mol
Exact Mass295.05
IUPAC Name[(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol
SMILESC#C[C@H]1CC(CO)OC1n1cc(F)c2c(Cl)ncnc21
InChIInChI=1S/C13H11ClFN3O2/c1-2-7-3-8(5-19)20-13(7)18-4-9(15)10-11(14)16-6-17-12(10)18/h1,4,6-8,13,19H,3,5H2/t7-,8?,13?/m0/s1
InChIKeyUHKNTTZOOVTWLJ-DWHFKYGWSA-N
XLogP1.75
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138579625
4-amino-1-[3-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 145393133
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
[5-(2-bromo-6-pyrrolidin-1-ylpurin-9-yl)-4-ethynyloxolan-2-yl]methanol
CID 145444487
[(3aR,6R,6aS)-6-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688017
[5-(2-amino-3,6-dihydropurin-9-yl)-4-ethynyloxolan-2-yl]methanol
CID 143717497
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate
CID 138521114
7-[(3aR,4R,6R,6aR)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
CID 122482624
(2R,3R,5S)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 161069180

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol?
The IUPAC name of [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol (CID 143731872) is [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol.
What is the SMILES notation for [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol?
The canonical SMILES for [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol is C#C[C@H]1CC(CO)OC1n1cc(F)c2c(Cl)ncnc21.
What is the InChIKey of [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol?
The InChIKey is UHKNTTZOOVTWLJ-DWHFKYGWSA-N. The full InChI is InChI=1S/C13H11ClFN3O2/c1-2-7-3-8(5-19)20-13(7)18-4-9(15)10-11(14)16-6-17-12(10)18/h1,4,6-8,13,19H,3,5H2/t7-,8?,13?/m0/s1.
What are the key properties of [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol?
[(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol has a molecular weight of 295.70 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol is sourced from PubChem (CID 143731872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).