(2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde

C11H9ClFN3O2 — CID 156542821

IUPAC(2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](n2cc(F)c3c(Cl)ncnc32)O1
InChIInChI=1S/C11H9ClFN3O2/c12-10-9-7(13)3-16(11(9)15-5-14-10)8-2-1-6(4-17)18-8/h3-6,8H,1-2H2/t6-,8+/m0/s1
InChIKeyJJJSZJKETJLJRN-POYBYMJQSA-N
MW269.66 g/mol
LogP2.10
Rot. Bonds2

About (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde

(2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde (PubChem CID 156542821) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
PubChem CID156542821
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name(2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
SMILESO=C[C@@H]1CC[C@H](n2cc(F)c3c(Cl)ncnc32)O1
InChIInChI=1S/C11H9ClFN3O2/c12-10-9-7(13)3-16(11(9)15-5-14-10)8-2-1-6(4-17)18-8/h3-6,8H,1-2H2/t6-,8+/m0/s1
InChIKeyJJJSZJKETJLJRN-POYBYMJQSA-N
XLogP2.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
CID 89227745
4-chloro-7-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine
CID 90348010
(2S,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
CID 118409872
(2S,3S,5R)-5-(4-amino-2-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
CID 118409913
4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine
CID 118966313
(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 130418749
[5-(4-Chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 156542783
4-chloro-7-[(2R,3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine
CID 157635687
[(2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 143245180
(2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
CID 145365087
4-chloro-7-[(2R,3R,5R)-5-ethyl-3-methyloxolan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
CID 160157044
7-(2-Deoxy-|A-D-erythro-pentofuranosyl)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 168006939

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde (CID 156542821) is (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde is O=C[C@@H]1CC[C@H](n2cc(F)c3c(Cl)ncnc32)O1.
What is the InChIKey of (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The InChIKey is JJJSZJKETJLJRN-POYBYMJQSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c12-10-9-7(13)3-16(11(9)15-5-14-10)8-2-1-6(4-17)18-8/h3-6,8H,1-2H2/t6-,8+/m0/s1.
What are the key properties of (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
(2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde has a molecular weight of 269.66 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 156542821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).