(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol

C13H15ClFN3O — CID 159403770

IUPAC(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol
SMILESCC[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H15ClFN3O/c1-2-7-5-9(10(15)11(7)19)18-4-3-8-12(14)16-6-17-13(8)18/h3-4,6-7,9-11,19H,2,5H2,1H3/t7-,9+,10-,11+/m0/s1
InChIKeyYFOZMOLREQZYHP-CDEVMZEPSA-N
MW283.73 g/mol
LogP2.75
Rot. Bonds2

About (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol

(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol (PubChem CID 159403770) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol
PubChem CID159403770
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol
SMILESCC[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H15ClFN3O/c1-2-7-5-9(10(15)11(7)19)18-4-3-8-12(14)16-6-17-13(8)18/h3-4,6-7,9-11,19H,2,5H2,1H3/t7-,9+,10-,11+/m0/s1
InChIKeyYFOZMOLREQZYHP-CDEVMZEPSA-N
XLogP2.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3R,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159888953
(1R,2S,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 146602862
(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87314860
[(3aS,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 165035307
[(3aS,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 163335506
(2R,3S,4R,6S,7R)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4-diol
CID 89372077
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 157138943
(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 135319119
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 146347432
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol (CID 159403770) is (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol is CC[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](F)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol?
The InChIKey is YFOZMOLREQZYHP-CDEVMZEPSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-2-7-5-9(10(15)11(7)19)18-4-3-8-12(14)16-6-17-13(8)18/h3-4,6-7,9-11,19H,2,5H2,1H3/t7-,9+,10-,11+/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol?
(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol has a molecular weight of 283.73 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol is sourced from PubChem (CID 159403770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).