ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate

C35H38N6O5S — CID 177379220

IUPACethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(=O)(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C35H38N6O5S/c1-5-45-34(42)31-21-38-35(39-29-14-16-41(17-15-29)22-26-8-12-30(13-9-26)47(43,44)37-4)40-33(31)46-32-23(2)18-28(19-24(32)3)27-10-6-25(20-36)7-11-27/h6-13,18-19,21,29,37H,5,14-17,22H2,1-4H3,(H,38,39,40)
InChIKeyIJLKBCBWEZTLBQ-UHFFFAOYSA-N
MW654.79 g/mol
LogP5.59
Rot. Bonds11

About ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate

ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 177379220) has the molecular formula C35H38N6O5S and a molecular weight of 654.79 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID177379220
Molecular FormulaC35H38N6O5S
Molecular Weight654.79 g/mol
Exact Mass654.26
IUPAC Nameethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(=O)(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C35H38N6O5S/c1-5-45-34(42)31-21-38-35(39-29-14-16-41(17-15-29)22-26-8-12-30(13-9-26)47(43,44)37-4)40-33(31)46-32-23(2)18-28(19-24(32)3)27-10-6-25(20-36)7-11-27/h6-13,18-19,21,29,37H,5,14-17,22H2,1-4H3,(H,38,39,40)
InChIKeyIJLKBCBWEZTLBQ-UHFFFAOYSA-N
XLogP5.59
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
4-[5-(furan-3-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 164610232
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 147496930
(E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
CID 164610357
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24962057
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
CID 155523232
4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
CID 146176514
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855591
4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24960231

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 177379220) is ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(=O)(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C.
What is the InChIKey of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is IJLKBCBWEZTLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5S/c1-5-45-34(42)31-21-38-35(39-29-14-16-41(17-15-29)22-26-8-12-30(13-9-26)47(43,44)37-4)40-33(31)46-32-23(2)18-28(19-24(32)3)27-10-6-25(20-36)7-11-27/h6-13,18-19,21,29,37H,5,14-17,22H2,1-4H3,(H,38,39,40).
What are the key properties of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 654.79 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 177379220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).