1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea

C25H25N7O3S — CID 71453206

IUPAC1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIInChI=1S/C25H25N7O3S/c1-16-4-7-20(15-23(16)36(34,35)27-3)30-24-29-13-11-21(32-24)18-10-12-28-22(14-18)17-5-8-19(9-6-17)31-25(33)26-2/h4-15,27H,1-3H3,(H2,26,31,33)(H,29,30,32)
InChIKeyGIXFRBHZNMDGTA-UHFFFAOYSA-N
MW503.59 g/mol
LogP3.92
Rot. Bonds7

About 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea

1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea (PubChem CID 71453206) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
PubChem CID71453206
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIInChI=1S/C25H25N7O3S/c1-16-4-7-20(15-23(16)36(34,35)27-3)30-24-29-13-11-21(32-24)18-10-12-28-22(14-18)17-5-8-19(9-6-17)31-25(33)26-2/h4-15,27H,1-3H3,(H2,26,31,33)(H,29,30,32)
InChIKeyGIXFRBHZNMDGTA-UHFFFAOYSA-N
XLogP3.92
TPSA138.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea (CID 71453206) is 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea is CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
The InChIKey is GIXFRBHZNMDGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-16-4-7-20(15-23(16)36(34,35)27-3)30-24-29-13-11-21(32-24)18-10-12-28-22(14-18)17-5-8-19(9-6-17)31-25(33)26-2/h4-15,27H,1-3H3,(H2,26,31,33)(H,29,30,32).
What are the key properties of 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea?
1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea has a molecular weight of 503.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea is sourced from PubChem (CID 71453206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).