1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea

C26H27N7O3S — CID 71458574

IUPAC1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIInChI=1S/C26H27N7O3S/c1-17-5-8-21(16-24(17)37(35,36)33(3)4)30-25-29-14-12-22(32-25)19-11-13-28-23(15-19)18-6-9-20(10-7-18)31-26(34)27-2/h5-16H,1-4H3,(H2,27,31,34)(H,29,30,32)
InChIKeyFOFHDVOENOAIGR-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.26
Rot. Bonds7

About 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea

1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (PubChem CID 71458574) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
PubChem CID71458574
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIInChI=1S/C26H27N7O3S/c1-17-5-8-21(16-24(17)37(35,36)33(3)4)30-25-29-14-12-22(32-25)19-11-13-28-23(15-19)18-6-9-20(10-7-18)31-26(34)27-2/h5-16H,1-4H3,(H2,27,31,34)(H,29,30,32)
InChIKeyFOFHDVOENOAIGR-UHFFFAOYSA-N
XLogP4.26
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea (CID 71458574) is 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1.
What is the InChIKey of 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
The InChIKey is FOFHDVOENOAIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-17-5-8-21(16-24(17)37(35,36)33(3)4)30-25-29-14-12-22(32-25)19-11-13-28-23(15-19)18-6-9-20(10-7-18)31-26(34)27-2/h5-16H,1-4H3,(H2,27,31,34)(H,29,30,32).
What are the key properties of 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea?
1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea has a molecular weight of 517.62 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea is sourced from PubChem (CID 71458574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).