[1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate

C22H23BrN6O5S — CID 68772972

IUPAC[1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)N1CCC(n2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C22H23BrN6O5S/c1-11(34-12(2)30)21(31)28-5-3-13(4-6-28)29-20-18(19(24)25-9-26-20)27-22(29)35-17-8-16-15(7-14(17)23)32-10-33-16/h7-9,11,13H,3-6,10H2,1-2H3,(H2,24,25,26)
InChIKeyZGPBQXBGGFPDEK-UHFFFAOYSA-N
MW563.43 g/mol
LogP3.17
Rot. Bonds5

About [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate

[1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 68772972) has the molecular formula C22H23BrN6O5S and a molecular weight of 563.43 g/mol. Its IUPAC name is [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID68772972
Molecular FormulaC22H23BrN6O5S
Molecular Weight563.43 g/mol
Exact Mass562.06
IUPAC Name[1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)N1CCC(n2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C22H23BrN6O5S/c1-11(34-12(2)30)21(31)28-5-3-13(4-6-28)29-20-18(19(24)25-9-26-20)27-22(29)35-17-8-16-15(7-14(17)23)32-10-33-16/h7-9,11,13H,3-6,10H2,1-2H3,(H2,24,25,26)
InChIKeyZGPBQXBGGFPDEK-UHFFFAOYSA-N
XLogP3.17
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

CID 89319780
CID 89319780
[(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 53373728
[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate
CID 70674188
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate
CID 123623022
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride
CID 70980763
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 70980427
[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
CID 68518157
1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 70979431
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate
CID 70981071
N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
CID 59581089
[1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 68769314
[(2R)-1-[[(2R)-1-[4-[[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581141

Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate (CID 68772972) is [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)N1CCC(n2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is ZGPBQXBGGFPDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O5S/c1-11(34-12(2)30)21(31)28-5-3-13(4-6-28)29-20-18(19(24)25-9-26-20)27-22(29)35-17-8-16-15(7-14(17)23)32-10-33-16/h7-9,11,13H,3-6,10H2,1-2H3,(H2,24,25,26).
What are the key properties of [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?
[1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 563.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 68772972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).