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-methoxyethanone

C23H27BrN6O4S — CID 42613297

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-methoxyethanone

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-methoxyethanone (PubChem CID 42613297) has the molecular formula C23H27BrN6O4S and a molecular weight of 563.48 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-methoxyethanone.

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]-2-methoxyethanone
• PubChem CID: 42613297
• Molecular Formula: C23H27BrN6O4S
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.10
• 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]-2-methoxyethanone
• SMILES: COCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCCO4)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C23H27BrN6O4S/c1-32-12-19(31)29-5-2-14(3-6-29)4-7-30-22-20(21(25)26-13-27-22)28-23(30)35-18-11-17-16(10-15(18)24)33-8-9-34-17/h10-11,13-14H,2-9,12H2,1H3,(H2,25,26,27)
• InChIKey: WLZSZRDDJVHHPY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxyethanone?

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-methoxyethanone (CID 42613297) 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-methoxyethanone.

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-methoxyethanone?

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-methoxyethanone is COCC(=O)N1CCC(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]-2-methoxyethanone?

The InChIKey is WLZSZRDDJVHHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN6O4S/c1-32-12-19(31)29-5-2-14(3-6-29)4-7-30-22-20(21(25)26-13-27-22)28-23(30)35-18-11-17-16(10-15(18)24)33-8-9-34-17/h10-11,13-14H,2-9,12H2,1H3,(H2,25,26,27).

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-methoxyethanone?

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-methoxyethanone has a molecular weight of 563.48 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 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-methoxyethanone is sourced from PubChem (CID 42613297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).