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-hydroxyethanone

C22H25BrN6O4S — CID 42613935

IUPAC1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxyethanone
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCCO3)n2CCC1CCN(C(=O)CO)CC1
InChIInChI=1S/C22H25BrN6O4S/c23-14-9-15-16(33-8-7-32-15)10-17(14)34-22-27-19-20(24)25-12-26-21(19)29(22)6-3-13-1-4-28(5-2-13)18(31)11-30/h9-10,12-13,30H,1-8,11H2,(H2,24,25,26)
InChIKeyMURDJFILSUMURV-UHFFFAOYSA-N
MW549.45 g/mol
LogP2.71
Rot. Bonds6

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]-2-hydroxyethanone

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-hydroxyethanone (PubChem CID 42613935) has the molecular formula C22H25BrN6O4S and a molecular weight of 549.45 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]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID42613935
Molecular FormulaC22H25BrN6O4S
Molecular Weight549.45 g/mol
Exact Mass548.08
IUPAC Name1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxyethanone
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCCO3)n2CCC1CCN(C(=O)CO)CC1
InChIInChI=1S/C22H25BrN6O4S/c23-14-9-15-16(33-8-7-32-15)10-17(14)34-22-27-19-20(24)25-12-26-21(19)29(22)6-3-13-1-4-28(5-2-13)18(31)11-30/h9-10,12-13,30H,1-8,11H2,(H2,24,25,26)
InChIKeyMURDJFILSUMURV-UHFFFAOYSA-N
XLogP2.71
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-2-hydroxyethanone with MolForge

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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]-2-hydroxyethanone?
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]-2-hydroxyethanone (CID 42613935) 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]-2-hydroxyethanone.
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]-2-hydroxyethanone?
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]-2-hydroxyethanone is Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCCO3)n2CCC1CCN(C(=O)CO)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]-2-hydroxyethanone?
The InChIKey is MURDJFILSUMURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O4S/c23-14-9-15-16(33-8-7-32-15)10-17(14)34-22-27-19-20(24)25-12-26-21(19)29(22)6-3-13-1-4-28(5-2-13)18(31)11-30/h9-10,12-13,30H,1-8,11H2,(H2,24,25,26).
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]-2-hydroxyethanone?
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-hydroxyethanone has a molecular weight of 549.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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]-2-hydroxyethanone is sourced from PubChem (CID 42613935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).