[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol

C15H22ClN3O4 — CID 142528248

IUPAC[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
SMILESCC(C)(O)O.CC1CC(n2ccc3c(Cl)ncnc32)OC1CO
InChIInChI=1S/C12H14ClN3O2.C3H8O2/c1-7-4-10(18-9(7)5-17)16-3-2-8-11(13)14-6-15-12(8)16;1-3(2,4)5/h2-3,6-7,9-10,17H,4-5H2,1H3;4-5H,1-2H3
InChIKeyYUJKLFHONIPPQZ-UHFFFAOYSA-N
MW343.81 g/mol
LogP1.71
Rot. Bonds2

About [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol

[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol (PubChem CID 142528248) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol.

Molecular Properties

Compound Name[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
PubChem CID142528248
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
SMILESCC(C)(O)O.CC1CC(n2ccc3c(Cl)ncnc32)OC1CO
InChIInChI=1S/C12H14ClN3O2.C3H8O2/c1-7-4-10(18-9(7)5-17)16-3-2-8-11(13)14-6-15-12(8)16;1-3(2,4)5/h2-3,6-7,9-10,17H,4-5H2,1H3;4-5H,1-2H3
InChIKeyYUJKLFHONIPPQZ-UHFFFAOYSA-N
XLogP1.71
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-7-[5-(methoxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 137490930
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(2R,3S,4R,6S,7R)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4-diol
CID 89372077
5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
CID 145183395
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 86586078
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87314860
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol
CID 138748464
2-[[(1S,2R,3R,4R,5S)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)-2-methyl-3-bicyclo[3.1.0]hexanyl]oxy]propan-2-ol
CID 155185192
2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol
CID 155175387

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol?
The IUPAC name of [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol (CID 142528248) is [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol.
What is the SMILES notation for [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol?
The canonical SMILES for [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol is CC(C)(O)O.CC1CC(n2ccc3c(Cl)ncnc32)OC1CO.
What is the InChIKey of [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol?
The InChIKey is YUJKLFHONIPPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2.C3H8O2/c1-7-4-10(18-9(7)5-17)16-3-2-8-11(13)14-6-15-12(8)16;1-3(2,4)5/h2-3,6-7,9-10,17H,4-5H2,1H3;4-5H,1-2H3.
What are the key properties of [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol?
[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol has a molecular weight of 343.81 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol is sourced from PubChem (CID 142528248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).