5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine

C23H22BrN7O4S2 — CID 21041276

IUPAC5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccnc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C23H22BrN7O4S2/c1-36-19-13-26-23(27-14-19)35-10-9-34-22-20(17-4-6-18(24)7-5-17)21(28-15-29-22)31-37(32,33)30-12-16-3-2-8-25-11-16/h2-8,11,13-15,30H,9-10,12H2,1H3,(H,28,29,31)
InChIKeyKVGJEUONMUJWKE-UHFFFAOYSA-N
MW604.51 g/mol
LogP3.72
Rot. Bonds12

About 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041276) has the molecular formula C23H22BrN7O4S2 and a molecular weight of 604.51 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine
PubChem CID21041276
Molecular FormulaC23H22BrN7O4S2
Molecular Weight604.51 g/mol
Exact Mass603.04
IUPAC Name5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccnc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C23H22BrN7O4S2/c1-36-19-13-26-23(27-14-19)35-10-9-34-22-20(17-4-6-18(24)7-5-17)21(28-15-29-22)31-37(32,33)30-12-16-3-2-8-25-11-16/h2-8,11,13-15,30H,9-10,12H2,1H3,(H,28,29,31)
InChIKeyKVGJEUONMUJWKE-UHFFFAOYSA-N
XLogP3.72
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041276) is 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccnc3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is KVGJEUONMUJWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O4S2/c1-36-19-13-26-23(27-14-19)35-10-9-34-22-20(17-4-6-18(24)7-5-17)21(28-15-29-22)31-37(32,33)30-12-16-3-2-8-25-11-16/h2-8,11,13-15,30H,9-10,12H2,1H3,(H,28,29,31).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 604.51 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).