N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide

C22H23N7O3S2 — CID 90072613

IUPACN-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H23N7O3S2/c1-22(2,3)20(30)25-4-6-29-18-16(17(23)26-10-27-18)28-21(29)34-15-9-14-13(31-11-32-14)8-12(15)19-24-5-7-33-19/h5,7-10H,4,6,11H2,1-3H3,(H,25,30)(H2,23,26,27)
InChIKeyXUYZWSNXYFHPMK-UHFFFAOYSA-N
MW497.61 g/mol
LogP3.57
Rot. Bonds6

About N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide

N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide (PubChem CID 90072613) has the molecular formula C22H23N7O3S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
PubChem CID90072613
Molecular FormulaC22H23N7O3S2
Molecular Weight497.61 g/mol
Exact Mass497.13
IUPAC NameN-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H23N7O3S2/c1-22(2,3)20(30)25-4-6-29-18-16(17(23)26-10-27-18)28-21(29)34-15-9-14-13(31-11-32-14)8-12(15)19-24-5-7-33-19/h5,7-10H,4,6,11H2,1-3H3,(H,25,30)(H2,23,26,27)
InChIKeyXUYZWSNXYFHPMK-UHFFFAOYSA-N
XLogP3.57
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide (CID 90072613) is N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide?
The InChIKey is XUYZWSNXYFHPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S2/c1-22(2,3)20(30)25-4-6-29-18-16(17(23)26-10-27-18)28-21(29)34-15-9-14-13(31-11-32-14)8-12(15)19-24-5-7-33-19/h5,7-10H,4,6,11H2,1-3H3,(H,25,30)(H2,23,26,27).
What are the key properties of N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide?
N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 497.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 90072613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).