4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide

C27H27ClN6O4S — CID 25161187

IUPAC4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
SMILESCOc1cc(-c2ccc(C(N)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C27H27ClN6O4S/c1-16-13-22(23(38-4)14-19(16)17-9-11-18(12-10-17)25(29)35)32-27-30-15-20(28)26(33-27)31-21-7-5-6-8-24(21)39(36,37)34(2)3/h5-15H,1-4H3,(H2,29,35)(H2,30,31,32,33)
InChIKeyNIPMQMQXLBQBNB-UHFFFAOYSA-N
MW567.07 g/mol
LogP4.95
Rot. Bonds9

About 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide

4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide (PubChem CID 25161187) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
PubChem CID25161187
Molecular FormulaC27H27ClN6O4S
Molecular Weight567.07 g/mol
Exact Mass566.15
IUPAC Name4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
SMILESCOc1cc(-c2ccc(C(N)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C27H27ClN6O4S/c1-16-13-22(23(38-4)14-19(16)17-9-11-18(12-10-17)25(29)35)32-27-30-15-20(28)26(33-27)31-21-7-5-6-8-24(21)39(36,37)34(2)3/h5-15H,1-4H3,(H2,29,35)(H2,30,31,32,33)
InChIKeyNIPMQMQXLBQBNB-UHFFFAOYSA-N
XLogP4.95
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide (CID 25161187) is 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide is COc1cc(-c2ccc(C(N)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.
What is the InChIKey of 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide?
The InChIKey is NIPMQMQXLBQBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-16-13-22(23(38-4)14-19(16)17-9-11-18(12-10-17)25(29)35)32-27-30-15-20(28)26(33-27)31-21-7-5-6-8-24(21)39(36,37)34(2)3/h5-15H,1-4H3,(H2,29,35)(H2,30,31,32,33).
What are the key properties of 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide?
4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide has a molecular weight of 567.07 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide is sourced from PubChem (CID 25161187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).