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

C17H22ClN3O3 — CID 155185192

IUPAC2-[[(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
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](n2ccc3c(Cl)ncnc32)[C@H]2C[C@]21CO
InChIInChI=1S/C17H22ClN3O3/c1-9-13(24-16(2,3)23)12(11-6-17(9,11)7-22)21-5-4-10-14(18)19-8-20-15(10)21/h4-5,8-9,11-13,22-23H,6-7H2,1-3H3/t9-,11+,12+,13+,17+/m0/s1
InChIKeyVSBCLDCAVURKDX-UWBCHEKGSA-N
MW351.83 g/mol
LogP2.39
Rot. Bonds4

About 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

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 (PubChem CID 155185192) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID155185192
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-[[(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
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](n2ccc3c(Cl)ncnc32)[C@H]2C[C@]21CO
InChIInChI=1S/C17H22ClN3O3/c1-9-13(24-16(2,3)23)12(11-6-17(9,11)7-22)21-5-4-10-14(18)19-8-20-15(10)21/h4-5,8-9,11-13,22-23H,6-7H2,1-3H3/t9-,11+,12+,13+,17+/m0/s1
InChIKeyVSBCLDCAVURKDX-UWBCHEKGSA-N
XLogP2.39
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
CID 142528248
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol
CID 138748464
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
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 146347432
(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 86586078
[1-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopropyl]methanol
CID 71743012
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
4-chloro-7-[5-(methoxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 137490930
[(1R,2S,5S,6R,7S)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-9,9-dimethyl-8,10-dioxatricyclo[5.3.0.02,5]dec-3-yn-2-yl]methanol
CID 155738628
5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
CID 145183395
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H](OC(C)(C)O)[C@H](n2ccc3c(Cl)ncnc32)[C@H]2C[C@]21CO.
What is the InChIKey of 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?
The InChIKey is VSBCLDCAVURKDX-UWBCHEKGSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-9-13(24-16(2,3)23)12(11-6-17(9,11)7-22)21-5-4-10-14(18)19-8-20-15(10)21/h4-5,8-9,11-13,22-23H,6-7H2,1-3H3/t9-,11+,12+,13+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 351.83 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155185192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).