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

C23H24N6O3S — CID 90072563

IUPACN-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
SMILESC#Cc1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCNC(=O)C(C)C)O1
InChIInChI=1S/C23H24N6O3S/c1-4-15-8-5-6-9-16(15)22-31-12-17(32-22)33-23-28-18-19(24)26-13-27-20(18)29(23)11-7-10-25-21(30)14(2)3/h1,5-6,8-9,12-14,22H,7,10-11H2,2-3H3,(H,25,30)(H2,24,26,27)
InChIKeyZCPYELBWCYMBGF-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.19
Rot. Bonds8

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

N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide (PubChem CID 90072563) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
PubChem CID90072563
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC NameN-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
SMILESC#Cc1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCNC(=O)C(C)C)O1
InChIInChI=1S/C23H24N6O3S/c1-4-15-8-5-6-9-16(15)22-31-12-17(32-22)33-23-28-18-19(24)26-13-27-20(18)29(23)11-7-10-25-21(30)14(2)3/h1,5-6,8-9,12-14,22H,7,10-11H2,2-3H3,(H,25,30)(H2,24,26,27)
InChIKeyZCPYELBWCYMBGF-UHFFFAOYSA-N
XLogP3.19
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
CID 90073029
N-[3-[6-amino-8-[[2-[2-(dimethylamino)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2,2-dimethylpropanamide
CID 90073165
[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
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-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
CID 90072756
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-9-[2-(2-methylphenyl)ethyl]purin-6-amine
CID 68518857
3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
CID 90072890
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
N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
CID 90073502
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
N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
CID 90073015
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide?
The IUPAC name of N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide (CID 90072563) is N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide is C#Cc1ccccc1C1OC=C(Sc2nc3c(N)ncnc3n2CCCNC(=O)C(C)C)O1.
What is the InChIKey of N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide?
The InChIKey is ZCPYELBWCYMBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-4-15-8-5-6-9-16(15)22-31-12-17(32-22)33-23-28-18-19(24)26-13-27-20(18)29(23)11-7-10-25-21(30)14(2)3/h1,5-6,8-9,12-14,22H,7,10-11H2,2-3H3,(H,25,30)(H2,24,26,27).
What are the key properties of N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide?
N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide has a molecular weight of 464.55 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[[2-(2-ethynylphenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropanamide is sourced from PubChem (CID 90072563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).