(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol

C12H14ClN3O2 — CID 87314860

IUPAC(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
SMILESOC[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)C[C@@H]1O
InChIInChI=1S/C12H14ClN3O2/c13-11-9-1-2-16(12(9)15-6-14-11)8-3-7(5-17)10(18)4-8/h1-2,6-8,10,17-18H,3-5H2/t7-,8-,10+/m1/s1
InChIKeyNWIQFXRZYYAXPH-MRTMQBJTSA-N
MW267.72 g/mol
LogP1.39
Rot. Bonds2

About (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol

(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 87314860) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID87314860
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
SMILESOC[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)C[C@@H]1O
InChIInChI=1S/C12H14ClN3O2/c13-11-9-1-2-16(12(9)15-6-14-11)8-3-7(5-17)10(18)4-8/h1-2,6-8,10,17-18H,3-5H2/t7-,8-,10+/m1/s1
InChIKeyNWIQFXRZYYAXPH-MRTMQBJTSA-N
XLogP1.39
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 146347432
[(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
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 58944696
(2R,3S,4R,6S,7R)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4-diol
CID 89372077
(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol
CID 159403770
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol
CID 138748464

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol (CID 87314860) is (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol is OC[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)C[C@@H]1O.
What is the InChIKey of (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is NWIQFXRZYYAXPH-MRTMQBJTSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-11-9-1-2-16(12(9)15-6-14-11)8-3-7(5-17)10(18)4-8/h1-2,6-8,10,17-18H,3-5H2/t7-,8-,10+/m1/s1.
What are the key properties of (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol?
(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 267.72 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 87314860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).