[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol

C22H28ClN3O5S — CID 145263750

IUPAC[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol
SMILESCC(C)(O)O.Cc1ccc(S(=O)(=O)OCC2CCC(n3ccc4c(Cl)ncnc43)C2)cc1
InChIInChI=1S/C19H20ClN3O3S.C3H8O2/c1-13-2-6-16(7-3-13)27(24,25)26-11-14-4-5-15(10-14)23-9-8-17-18(20)21-12-22-19(17)23;1-3(2,4)5/h2-3,6-9,12,14-15H,4-5,10-11H2,1H3;4-5H,1-2H3
InChIKeyGJLGNNWOHPDKNG-UHFFFAOYSA-N
MW482.00 g/mol
LogP3.85
Rot. Bonds5

About [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol

[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol (PubChem CID 145263750) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol.

Molecular Properties

Compound Name[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol
PubChem CID145263750
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC Name[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol
SMILESCC(C)(O)O.Cc1ccc(S(=O)(=O)OCC2CCC(n3ccc4c(Cl)ncnc43)C2)cc1
InChIInChI=1S/C19H20ClN3O3S.C3H8O2/c1-13-2-6-16(7-3-13)27(24,25)26-11-14-4-5-15(10-14)23-9-8-17-18(20)21-12-22-19(17)23;1-3(2,4)5/h2-3,6-9,12,14-15H,4-5,10-11H2,1H3;4-5H,1-2H3
InChIKeyGJLGNNWOHPDKNG-UHFFFAOYSA-N
XLogP3.85
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 123981796
methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
CID 167461313
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 156542810
7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol
CID 145263938
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 142318317
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87314860
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
CID 142528248

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol?
The IUPAC name of [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol (CID 145263750) is [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol.
What is the SMILES notation for [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol?
The canonical SMILES for [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol is CC(C)(O)O.Cc1ccc(S(=O)(=O)OCC2CCC(n3ccc4c(Cl)ncnc43)C2)cc1.
What is the InChIKey of [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol?
The InChIKey is GJLGNNWOHPDKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S.C3H8O2/c1-13-2-6-16(7-3-13)27(24,25)26-11-14-4-5-15(10-14)23-9-8-17-18(20)21-12-22-19(17)23;1-3(2,4)5/h2-3,6-9,12,14-15H,4-5,10-11H2,1H3;4-5H,1-2H3.
What are the key properties of [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol?
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol has a molecular weight of 482.00 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol is sourced from PubChem (CID 145263750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).