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

C22H23N7O3S2 — CID 90073125

IUPAC3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H23N7O3S2/c1-12(2)9-25-17(30)3-5-29-20-18(19(23)26-10-27-20)28-22(29)34-16-8-15-14(31-11-32-15)7-13(16)21-24-4-6-33-21/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H,25,30)(H2,23,26,27)
InChIKeyCJKUEGMBBXXINN-UHFFFAOYSA-N
MW497.61 g/mol
LogP3.57
Rot. Bonds8

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

3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide (PubChem CID 90073125) has the molecular formula C22H23N7O3S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide
PubChem CID90073125
Molecular FormulaC22H23N7O3S2
Molecular Weight497.61 g/mol
Exact Mass497.13
IUPAC Name3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H23N7O3S2/c1-12(2)9-25-17(30)3-5-29-20-18(19(23)26-10-27-20)28-22(29)34-16-8-15-14(31-11-32-15)7-13(16)21-24-4-6-33-21/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H,25,30)(H2,23,26,27)
InChIKeyCJKUEGMBBXXINN-UHFFFAOYSA-N
XLogP3.57
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
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 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide (CID 90073125) is 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide?
The InChIKey is CJKUEGMBBXXINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S2/c1-12(2)9-25-17(30)3-5-29-20-18(19(23)26-10-27-20)28-22(29)34-16-8-15-14(31-11-32-15)7-13(16)21-24-4-6-33-21/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H,25,30)(H2,23,26,27).
What are the key properties of 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide?
3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 497.61 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 90073125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).