3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide

C22H22N6O4S2 — CID 90073029

IUPAC3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
SMILESC#Cc1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCS(=O)(=O)NC2CC2)O1
InChIInChI=1S/C22H22N6O4S2/c1-2-14-6-3-4-7-16(14)21-31-12-17(32-21)33-22-26-18-19(23)24-13-25-20(18)28(22)10-5-11-34(29,30)27-15-8-9-15/h1,3-4,6-7,12-13,15,21,27H,5,8-11H2,(H2,23,24,25)
InChIKeyGMHIMMUHNMUBTI-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.50
Rot. Bonds9

About 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide

3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide (PubChem CID 90073029) has the molecular formula C22H22N6O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
PubChem CID90073029
Molecular FormulaC22H22N6O4S2
Molecular Weight498.59 g/mol
Exact Mass498.11
IUPAC Name3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
SMILESC#Cc1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCS(=O)(=O)NC2CC2)O1
InChIInChI=1S/C22H22N6O4S2/c1-2-14-6-3-4-7-16(14)21-31-12-17(32-21)33-22-26-18-19(23)24-13-25-20(18)28(22)10-5-11-34(29,30)27-15-8-9-15/h1,3-4,6-7,12-13,15,21,27H,5,8-11H2,(H2,23,24,25)
InChIKeyGMHIMMUHNMUBTI-UHFFFAOYSA-N
XLogP2.50
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
CID 90072563
3-[6-amino-8-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
CID 90072756
N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
CID 90072748
3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
CID 90072890
N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide
CID 90073165
3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
CID 167039751
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine
CID 68518857
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-(2-cyclopentyl-2-phenylethyl)purin-6-amine
CID 68519603
[1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 90072922
3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide
CID 90072971
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine
CID 68517021
tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 68519831

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide?
The IUPAC name of 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide (CID 90073029) is 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide.
What is the SMILES notation for 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide?
The canonical SMILES for 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide is C#Cc1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCS(=O)(=O)NC2CC2)O1.
What is the InChIKey of 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide?
The InChIKey is GMHIMMUHNMUBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S2/c1-2-14-6-3-4-7-16(14)21-31-12-17(32-21)33-22-26-18-19(23)24-13-25-20(18)28(22)10-5-11-34(29,30)27-15-8-9-15/h1,3-4,6-7,12-13,15,21,27H,5,8-11H2,(H2,23,24,25).
What are the key properties of 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide?
3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide has a molecular weight of 498.59 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide is sourced from PubChem (CID 90073029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).