[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone

C23H25BrFN6O3S+ — CID 90837929

About [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone

[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone (PubChem CID 90837929) has the molecular formula C23H25BrFN6O3S+ and a molecular weight of 564.46 g/mol. Its IUPAC name is [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone.

Molecular Properties

• Compound Name: [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone
• PubChem CID: 90837929
• Molecular Formula: C23H25BrFN6O3S+
• Molecular Weight: 564.46 g/mol
• Exact Mass: 563.09
• IUPAC Name: [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone
• SMILES: Nc1nc[n+](CCC2CCN(C(=O)C3C[C@@H]3F)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
• InChI: InChI=1S/C23H24BrFN6O3S/c24-14-8-16-17(34-11-33-16)9-18(14)35-23-28-19-20(26)27-10-31(21(19)29-23)6-3-12-1-4-30(5-2-12)22(32)13-7-15(13)25/h8-10,12-13,15H,1-7,11H2,(H2,26,28,29)/p+1/t13?,15-/m0/s1
• InChIKey: AGHKYTNRCPGYFG-WUJWULDRSA-O
• XLogP: 3.46
• TPSA: 110.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone?

The IUPAC name of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone (CID 90837929) is [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone.

What is the SMILES notation for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone?

The canonical SMILES for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone is Nc1nc[n+](CCC2CCN(C(=O)C3C[C@@H]3F)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.

What is the InChIKey of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone?

The InChIKey is AGHKYTNRCPGYFG-WUJWULDRSA-O. The full InChI is InChI=1S/C23H24BrFN6O3S/c24-14-8-16-17(34-11-33-16)9-18(14)35-23-28-19-20(26)27-10-31(21(19)29-23)6-3-12-1-4-30(5-2-12)22(32)13-7-15(13)25/h8-10,12-13,15H,1-7,11H2,(H2,26,28,29)/p+1/t13?,15-/m0/s1.

What are the key properties of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone?

[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone has a molecular weight of 564.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 90837929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).