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

C25H28N8O3S — CID 51348224

IUPAC1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3cc(C)[nH]n3)OCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C25H28N8O3S/c1-14-8-18(31-30-14)17-9-19-20(36-13-35-19)10-21(17)37-25-29-22-23(26)27-12-28-24(22)33(25)7-5-16-4-3-6-32(11-16)15(2)34/h8-10,12,16H,3-7,11,13H2,1-2H3,(H,30,31)(H2,26,27,28)
InChIKeyWMNZCXGPXGROSE-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.64
Rot. Bonds6

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

1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 51348224) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-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-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID51348224
Molecular FormulaC25H28N8O3S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC Name1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3cc(C)[nH]n3)OCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C25H28N8O3S/c1-14-8-18(31-30-14)17-9-19-20(36-13-35-19)10-21(17)37-25-29-22-23(26)27-12-28-24(22)33(25)7-5-16-4-3-6-32(11-16)15(2)34/h8-10,12,16H,3-7,11,13H2,1-2H3,(H,30,31)(H2,26,27,28)
InChIKeyWMNZCXGPXGROSE-UHFFFAOYSA-N
XLogP3.64
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-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-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 51348224) is 1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-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-(5-methyl-1H-pyrazol-3-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-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3cc(C)[nH]n3)OCO4)nc3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is WMNZCXGPXGROSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-14-8-18(31-30-14)17-9-19-20(36-13-35-19)10-21(17)37-25-29-22-23(26)27-12-28-24(22)33(25)7-5-16-4-3-6-32(11-16)15(2)34/h8-10,12,16H,3-7,11,13H2,1-2H3,(H,30,31)(H2,26,27,28).
What are the key properties of 1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[3-[2-[6-amino-8-[[6-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 520.62 g/mol, XLogP of 3.64, 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-(5-methyl-1H-pyrazol-3-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 51348224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).