[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol

C13H14ClN3O — CID 138748464

IUPAC[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol
SMILESCC1CC(n2ccc3c(Cl)ncnc32)C=C1CO
InChIInChI=1S/C13H14ClN3O/c1-8-4-10(5-9(8)6-18)17-3-2-11-12(14)15-7-16-13(11)17/h2-3,5,7-8,10,18H,4,6H2,1H3
InChIKeyLZSKRVYWMHIJST-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.58
Rot. Bonds2

About [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol

[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol (PubChem CID 138748464) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol.

Molecular Properties

Compound Name[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol
PubChem CID138748464
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol
SMILESCC1CC(n2ccc3c(Cl)ncnc32)C=C1CO
InChIInChI=1S/C13H14ClN3O/c1-8-4-10(5-9(8)6-18)17-3-2-11-12(14)15-7-16-13(11)17/h2-3,5,7-8,10,18H,4,6H2,1H3
InChIKeyLZSKRVYWMHIJST-UHFFFAOYSA-N
XLogP2.58
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87314860
[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688008
(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
[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
CID 142528248
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
[(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
(2R,3S,4R,6S,7R)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4-diol
CID 89372077
[(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
(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol
CID 159403770
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 146347432
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol?
The IUPAC name of [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol (CID 138748464) is [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol.
What is the SMILES notation for [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol?
The canonical SMILES for [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol is CC1CC(n2ccc3c(Cl)ncnc32)C=C1CO.
What is the InChIKey of [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol?
The InChIKey is LZSKRVYWMHIJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8-4-10(5-9(8)6-18)17-3-2-11-12(14)15-7-16-13(11)17/h2-3,5,7-8,10,18H,4,6H2,1H3.
What are the key properties of [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol?
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol has a molecular weight of 263.73 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol is sourced from PubChem (CID 138748464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).