1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea

C28H28N6O4S — CID 5329827

IUPAC1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc2)cc1
InChIInChI=1S/C28H28N6O4S/c1-19(35)21-7-9-22(10-8-21)31-28(36)32-23-11-13-25(14-12-23)34(2)26-15-16-29-27(33-26)30-24-6-4-5-20(17-24)18-39(3,37)38/h4-17H,18H2,1-3H3,(H,29,30,33)(H2,31,32,36)
InChIKeyGJRXTJDKSVWHHF-UHFFFAOYSA-N
MW544.64 g/mol
LogP5.38
Rot. Bonds9

About 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea

1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329827) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID5329827
Molecular FormulaC28H28N6O4S
Molecular Weight544.64 g/mol
Exact Mass544.19
IUPAC Name1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc2)cc1
InChIInChI=1S/C28H28N6O4S/c1-19(35)21-7-9-22(10-8-21)31-28(36)32-23-11-13-25(14-12-23)34(2)26-15-16-29-27(33-26)30-24-6-4-5-20(17-24)18-39(3,37)38/h4-17H,18H2,1-3H3,(H,29,30,33)(H2,31,32,36)
InChIKeyGJRXTJDKSVWHHF-UHFFFAOYSA-N
XLogP5.38
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (CID 5329827) is 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is CC(=O)c1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is GJRXTJDKSVWHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-19(35)21-7-9-22(10-8-21)31-28(36)32-23-11-13-25(14-12-23)34(2)26-15-16-29-27(33-26)30-24-6-4-5-20(17-24)18-39(3,37)38/h4-17H,18H2,1-3H3,(H,29,30,33)(H2,31,32,36).
What are the key properties of 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 544.64 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).