[1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate

C25H29BrN6O5S — CID 89157172

IUPAC[1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C=O)CN1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C25H29BrN6O5S/c1-15(34)37-17(13-33)12-31-5-2-16(3-6-31)4-7-32-24-22(23(27)28-14-29-24)30-25(32)38-21-11-20-19(10-18(21)26)35-8-9-36-20/h10-11,13-14,16-17H,2-9,12H2,1H3,(H2,27,28,29)
InChIKeySAQIXBYADGKUTP-UHFFFAOYSA-N
MW605.52 g/mol
LogP3.33
Rot. Bonds9

About [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate

[1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate (PubChem CID 89157172) has the molecular formula C25H29BrN6O5S and a molecular weight of 605.52 g/mol. Its IUPAC name is [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate
PubChem CID89157172
Molecular FormulaC25H29BrN6O5S
Molecular Weight605.52 g/mol
Exact Mass604.11
IUPAC Name[1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C=O)CN1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C25H29BrN6O5S/c1-15(34)37-17(13-33)12-31-5-2-16(3-6-31)4-7-32-24-22(23(27)28-14-29-24)30-25(32)38-21-11-20-19(10-18(21)26)35-8-9-36-20/h10-11,13-14,16-17H,2-9,12H2,1H3,(H2,27,28,29)
InChIKeySAQIXBYADGKUTP-UHFFFAOYSA-N
XLogP3.33
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate?
The IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate (CID 89157172) is [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate is CC(=O)OC(C=O)CN1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate?
The InChIKey is SAQIXBYADGKUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN6O5S/c1-15(34)37-17(13-33)12-31-5-2-16(3-6-31)4-7-32-24-22(23(27)28-14-29-24)30-25(32)38-21-11-20-19(10-18(21)26)35-8-9-36-20/h10-11,13-14,16-17H,2-9,12H2,1H3,(H2,27,28,29).
What are the key properties of [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate?
[1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate has a molecular weight of 605.52 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-3-oxopropan-2-yl] acetate is sourced from PubChem (CID 89157172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).