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

C29H29BrN8O5S — CID 142151204

IUPAC5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Br)cc2)nc1.Cc1cccnc1
InChIInChI=1S/C23H22BrN7O5S.C6H7N/c1-34-19-13-26-23(27-14-19)36-11-10-35-22-20(16-5-7-17(24)8-6-16)21(28-15-29-22)31-37(32,33)30-12-18-4-2-3-9-25-18;1-6-3-2-4-7-5-6/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2-5H,1H3
InChIKeyMSHIPWNQRAVASS-UHFFFAOYSA-N
MW681.57 g/mol
LogP4.39
Rot. Bonds12

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

5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine (PubChem CID 142151204) has the molecular formula C29H29BrN8O5S and a molecular weight of 681.57 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine
PubChem CID142151204
Molecular FormulaC29H29BrN8O5S
Molecular Weight681.57 g/mol
Exact Mass680.12
IUPAC Name5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Br)cc2)nc1.Cc1cccnc1
InChIInChI=1S/C23H22BrN7O5S.C6H7N/c1-34-19-13-26-23(27-14-19)36-11-10-35-22-20(16-5-7-17(24)8-6-16)21(28-15-29-22)31-37(32,33)30-12-18-4-2-3-9-25-18;1-6-3-2-4-7-5-6/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2-5H,1H3
InChIKeyMSHIPWNQRAVASS-UHFFFAOYSA-N
XLogP4.39
TPSA163.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041283
4-[[Benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
CID 21041249
5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 21041273
N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-(phenylmethyl)sulfamide
CID 67952994
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine
CID 71456863
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide
CID 71455060
4-[[Benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
CID 71455064
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
CID 71455065
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine
CID 71462247
N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine
CID 155563100
2-Methoxy-ethanesulfamic acid {5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yloxy)-ethoxy]-pyrimidin-4-yl}-amide
CID 10348652
5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 10460341

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine (CID 142151204) is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine is COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Br)cc2)nc1.Cc1cccnc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine?
The InChIKey is MSHIPWNQRAVASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O5S.C6H7N/c1-34-19-13-26-23(27-14-19)36-11-10-35-22-20(16-5-7-17(24)8-6-16)21(28-15-29-22)31-37(32,33)30-12-18-4-2-3-9-25-18;1-6-3-2-4-7-5-6/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2-5H,1H3.
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine?
5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine has a molecular weight of 681.57 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;3-methylpyridine is sourced from PubChem (CID 142151204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).