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

C24H26N8O3S — CID 51348089

IUPAC1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C24H26N8O3S/c1-14(33)31-7-2-3-15(11-31)5-8-32-23-21(22(25)26-12-27-23)29-24(32)36-20-10-19-18(34-13-35-19)9-16(20)17-4-6-28-30-17/h4,6,9-10,12,15H,2-3,5,7-8,11,13H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyBHRGKDLWGZJLID-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.33
Rot. Bonds6

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

1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 51348089) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID51348089
Molecular FormulaC24H26N8O3S
Molecular Weight506.59 g/mol
Exact Mass506.18
IUPAC Name1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C24H26N8O3S/c1-14(33)31-7-2-3-15(11-31)5-8-32-23-21(22(25)26-12-27-23)29-24(32)36-20-10-19-18(34-13-35-19)9-16(20)17-4-6-28-30-17/h4,6,9-10,12,15H,2-3,5,7-8,11,13H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyBHRGKDLWGZJLID-UHFFFAOYSA-N
XLogP3.33
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 51348089) is 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3ccn[nH]3)OCO4)nc3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is BHRGKDLWGZJLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-14(33)31-7-2-3-15(11-31)5-8-32-23-21(22(25)26-12-27-23)29-24(32)36-20-10-19-18(34-13-35-19)9-16(20)17-4-6-28-30-17/h4,6,9-10,12,15H,2-3,5,7-8,11,13H2,1H3,(H,28,30)(H2,25,26,27).
What are the key properties of 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 506.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 51348089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).