2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C25H24BrN5O4S — CID 45482616

IUPAC2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(-c3ccc(OC)cc3)ccc2OC)ncc1Br
InChIInChI=1S/C25H24BrN5O4S/c1-27-36(32,33)23-7-5-4-6-20(23)29-24-19(26)15-28-25(31-24)30-21-14-17(10-13-22(21)35-3)16-8-11-18(34-2)12-9-16/h4-15,27H,1-3H3,(H2,28,29,30,31)
InChIKeyJEHGIGXWTTUYGW-UHFFFAOYSA-N
MW570.47 g/mol
LogP5.32
Rot. Bonds9

About 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 45482616) has the molecular formula C25H24BrN5O4S and a molecular weight of 570.47 g/mol. Its IUPAC name is 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID45482616
Molecular FormulaC25H24BrN5O4S
Molecular Weight570.47 g/mol
Exact Mass569.07
IUPAC Name2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(-c3ccc(OC)cc3)ccc2OC)ncc1Br
InChIInChI=1S/C25H24BrN5O4S/c1-27-36(32,33)23-7-5-4-6-20(23)29-24-19(26)15-28-25(31-24)30-21-14-17(10-13-22(21)35-3)16-8-11-18(34-2)12-9-16/h4-15,27H,1-3H3,(H2,28,29,30,31)
InChIKeyJEHGIGXWTTUYGW-UHFFFAOYSA-N
XLogP5.32
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 45482616) is 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(-c3ccc(OC)cc3)ccc2OC)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is JEHGIGXWTTUYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O4S/c1-27-36(32,33)23-7-5-4-6-20(23)29-24-19(26)15-28-25(31-24)30-21-14-17(10-13-22(21)35-3)16-8-11-18(34-2)12-9-16/h4-15,27H,1-3H3,(H2,28,29,30,31).
What are the key properties of 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 570.47 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[2-methoxy-5-(4-methoxyphenyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 45482616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).