3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide

C20H20N8O3S — CID 90072420

IUPAC3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H20N8O3S/c1-2-22-16(29)4-6-28-19-17(18(21)23-9-24-19)26-20(28)32-15-8-14-13(30-10-31-14)7-11(15)12-3-5-25-27-12/h3,5,7-9H,2,4,6,10H2,1H3,(H,22,29)(H,25,27)(H2,21,23,24)
InChIKeyZRLCHFOYGJESGB-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.20
Rot. Bonds7

About 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide

3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide (PubChem CID 90072420) has the molecular formula C20H20N8O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
PubChem CID90072420
Molecular FormulaC20H20N8O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H20N8O3S/c1-2-22-16(29)4-6-28-19-17(18(21)23-9-24-19)26-20(28)32-15-8-14-13(30-10-31-14)7-11(15)12-3-5-25-27-12/h3,5,7-9H,2,4,6,10H2,1H3,(H,22,29)(H,25,27)(H2,21,23,24)
InChIKeyZRLCHFOYGJESGB-UHFFFAOYSA-N
XLogP2.20
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The IUPAC name of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide (CID 90072420) is 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide is CCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The InChIKey is ZRLCHFOYGJESGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O3S/c1-2-22-16(29)4-6-28-19-17(18(21)23-9-24-19)26-20(28)32-15-8-14-13(30-10-31-14)7-11(15)12-3-5-25-27-12/h3,5,7-9H,2,4,6,10H2,1H3,(H,22,29)(H,25,27)(H2,21,23,24).
What are the key properties of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide has a molecular weight of 452.50 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide is sourced from PubChem (CID 90072420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).