8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine

C20H12BrF5N5O2S+ — CID 91497626

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine
SMILESNc1nc[n+](CCc2c(F)c(F)c(F)c(F)c2F)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/C20H11BrF5N5O2S/c21-8-3-9-10(33-6-32-9)4-11(8)34-20-29-17-18(27)28-5-31(19(17)30-20)2-1-7-12(22)14(24)16(26)15(25)13(7)23/h3-5H,1-2,6H2,(H2,27,29,30)/p+1
InChIKeyZKFINHCIONNGCM-UHFFFAOYSA-O
MW561.31 g/mol
LogP4.41
Rot. Bonds5

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine (PubChem CID 91497626) has the molecular formula C20H12BrF5N5O2S+ and a molecular weight of 561.31 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine
PubChem CID91497626
Molecular FormulaC20H12BrF5N5O2S+
Molecular Weight561.31 g/mol
Exact Mass559.98
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine
SMILESNc1nc[n+](CCc2c(F)c(F)c(F)c(F)c2F)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/C20H11BrF5N5O2S/c21-8-3-9-10(33-6-32-9)4-11(8)34-20-29-17-18(27)28-5-31(19(17)30-20)2-1-7-12(22)14(24)16(26)15(25)13(7)23/h3-5H,1-2,6H2,(H2,27,29,30)/p+1
InChIKeyZKFINHCIONNGCM-UHFFFAOYSA-O
XLogP4.41
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.31
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]-7H-purin-3-ium-6-amine
CID 91449442
4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid
CID 90816268
[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
2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
CID 91075624
[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone
CID 91167911
benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
CID 90722540
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine
CID 76642885
6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile
CID 91534987
4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 90996983
8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
CID 69235446
2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1H-imidazo[4,5-c]pyridin-4-amine
CID 59808545
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-chlorophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-chlorophenyl)ethyl]-7H-purin-6-imine
CID 159888043

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine (CID 91497626) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine is Nc1nc[n+](CCc2c(F)c(F)c(F)c(F)c2F)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine?
The InChIKey is ZKFINHCIONNGCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11BrF5N5O2S/c21-8-3-9-10(33-6-32-9)4-11(8)34-20-29-17-18(27)28-5-31(19(17)30-20)2-1-7-12(22)14(24)16(26)15(25)13(7)23/h3-5H,1-2,6H2,(H2,27,29,30)/p+1.
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine?
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine has a molecular weight of 561.31 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine is sourced from PubChem (CID 91497626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).