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

C21H22N8O3S — CID 90072643

IUPACN-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H22N8O3S/c1-11(2)20(30)23-5-6-29-19-17(18(22)24-9-25-19)27-21(29)33-16-8-15-14(31-10-32-15)7-12(16)13-3-4-26-28-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,30)(H,26,28)(H2,22,24,25)
InChIKeyHYAVJEFAXRXHTG-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.45
Rot. Bonds7

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

N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide (PubChem CID 90072643) has the molecular formula C21H22N8O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide
PubChem CID90072643
Molecular FormulaC21H22N8O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H22N8O3S/c1-11(2)20(30)23-5-6-29-19-17(18(22)24-9-25-19)27-21(29)33-16-8-15-14(31-10-32-15)7-12(16)13-3-4-26-28-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,30)(H,26,28)(H2,22,24,25)
InChIKeyHYAVJEFAXRXHTG-UHFFFAOYSA-N
XLogP2.45
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide (CID 90072643) is N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide?
The InChIKey is HYAVJEFAXRXHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S/c1-11(2)20(30)23-5-6-29-19-17(18(22)24-9-25-19)27-21(29)33-16-8-15-14(31-10-32-15)7-12(16)13-3-4-26-28-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,23,30)(H,26,28)(H2,22,24,25).
What are the key properties of N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide?
N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide has a molecular weight of 466.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 90072643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).