tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol

C21H36ClN3O4S — CID 145263622

IUPACtert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol
SMILESCC(C)(O)O.Cc1cn(C2CCC(COS(C)(C)C(C)(C)C)O2)c2ncnc(Cl)c12
InChIInChI=1S/C18H28ClN3O2S.C3H8O2/c1-12-9-22(17-15(12)16(19)20-11-21-17)14-8-7-13(24-14)10-23-25(5,6)18(2,3)4;1-3(2,4)5/h9,11,13-14H,7-8,10H2,1-6H3;4-5H,1-2H3
InChIKeyCUBOOZSSIHHFMF-UHFFFAOYSA-N
MW462.06 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol

tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol (PubChem CID 145263622) has the molecular formula C21H36ClN3O4S and a molecular weight of 462.06 g/mol. Its IUPAC name is tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol.

Molecular Properties

Compound Nametert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol
PubChem CID145263622
Molecular FormulaC21H36ClN3O4S
Molecular Weight462.06 g/mol
Exact Mass461.21
IUPAC Nametert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol
SMILESCC(C)(O)O.Cc1cn(C2CCC(COS(C)(C)C(C)(C)C)O2)c2ncnc(Cl)c12
InChIInChI=1S/C18H28ClN3O2S.C3H8O2/c1-12-9-22(17-15(12)16(19)20-11-21-17)14-8-7-13(24-14)10-23-25(5,6)18(2,3)4;1-3(2,4)5/h9,11,13-14H,7-8,10H2,1-6H3;4-5H,1-2H3
InChIKeyCUBOOZSSIHHFMF-UHFFFAOYSA-N
XLogP4.57
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.06
LogP ≤ 54.57
H-Bond Donors ≤ 52
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

5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
CID 145365126
[(5R)-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
CID 173079139
4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane
CID 143087805
4-chloro-5-methyl-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine;ethane
CID 142391354
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
CID 145263983
[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-(4-chlorophenyl)methanol
CID 155706421
6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine
CID 142875087
[7-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 133268498
[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
CID 173079242
butane;4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;ethane;2-hydroxy-N-(2-oxopropyl)acetamide
CID 143087818

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol?
The IUPAC name of tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol (CID 145263622) is tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol.
What is the SMILES notation for tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol?
The canonical SMILES for tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol is CC(C)(O)O.Cc1cn(C2CCC(COS(C)(C)C(C)(C)C)O2)c2ncnc(Cl)c12.
What is the InChIKey of tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol?
The InChIKey is CUBOOZSSIHHFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2S.C3H8O2/c1-12-9-22(17-15(12)16(19)20-11-21-17)14-8-7-13(24-14)10-23-25(5,6)18(2,3)4;1-3(2,4)5/h9,11,13-14H,7-8,10H2,1-6H3;4-5H,1-2H3.
What are the key properties of tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol?
tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol has a molecular weight of 462.06 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol is sourced from PubChem (CID 145263622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).