2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine

C12H7BrClF2N7O2S2 — CID 152757344

IUPAC2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine
SMILESO=[N+]([O-])SC(Br)(Sc1nc(Nc2ccc(F)cc2)c2[nH]cnc2n1)N(F)Cl
InChIInChI=1S/C12H7BrClF2N7O2S2/c13-12(22(14)16,27-23(24)25)26-11-20-9-8(17-5-18-9)10(21-11)19-7-3-1-6(15)2-4-7/h1-5H,(H2,17,18,19,20,21)
InChIKeyAYDIUVSDXUEQED-UHFFFAOYSA-N
MW498.72 g/mol
LogP4.60
Rot. Bonds7

About 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine

2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine (PubChem CID 152757344) has the molecular formula C12H7BrClF2N7O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine
PubChem CID152757344
Molecular FormulaC12H7BrClF2N7O2S2
Molecular Weight498.72 g/mol
Exact Mass496.89
IUPAC Name2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine
SMILESO=[N+]([O-])SC(Br)(Sc1nc(Nc2ccc(F)cc2)c2[nH]cnc2n1)N(F)Cl
InChIInChI=1S/C12H7BrClF2N7O2S2/c13-12(22(14)16,27-23(24)25)26-11-20-9-8(17-5-18-9)10(21-11)19-7-3-1-6(15)2-4-7/h1-5H,(H2,17,18,19,20,21)
InChIKeyAYDIUVSDXUEQED-UHFFFAOYSA-N
XLogP4.60
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine?
The IUPAC name of 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine (CID 152757344) is 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine.
What is the SMILES notation for 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine?
The canonical SMILES for 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine is O=[N+]([O-])SC(Br)(Sc1nc(Nc2ccc(F)cc2)c2[nH]cnc2n1)N(F)Cl.
What is the InChIKey of 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine?
The InChIKey is AYDIUVSDXUEQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF2N7O2S2/c13-12(22(14)16,27-23(24)25)26-11-20-9-8(17-5-18-9)10(21-11)19-7-3-1-6(15)2-4-7/h1-5H,(H2,17,18,19,20,21).
What are the key properties of 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine?
2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine has a molecular weight of 498.72 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine is sourced from PubChem (CID 152757344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).