4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

C29H30N6O4S — CID 164625952

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccoc1
InChIInChI=1S/C29H30N6O4S/c1-19-13-22(15-30)14-20(2)27(19)39-28-26(23-9-12-38-18-23)16-32-29(34-28)33-24-7-10-35(11-8-24)17-21-3-5-25(6-4-21)40(31,36)37/h3-6,9,12-14,16,18,24H,7-8,10-11,17H2,1-2H3,(H2,31,36,37)(H,32,33,34)
InChIKeyXWYNJEVIYLYICV-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.74
Rot. Bonds8

About 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 164625952) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
PubChem CID164625952
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccoc1
InChIInChI=1S/C29H30N6O4S/c1-19-13-22(15-30)14-20(2)27(19)39-28-26(23-9-12-38-18-23)16-32-29(34-28)33-24-7-10-35(11-8-24)17-21-3-5-25(6-4-21)40(31,36)37/h3-6,9,12-14,16,18,24H,7-8,10-11,17H2,1-2H3,(H2,31,36,37)(H,32,33,34)
InChIKeyXWYNJEVIYLYICV-UHFFFAOYSA-N
XLogP4.74
TPSA147.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-5-(2-methoxy-4-pyridyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 146738974
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-phenyl-pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 147708249
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-furyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 152849159
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(4-pyridyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 153126323
4-[2-(4-Cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 159694045
4-[5-(2-Furyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 148045380
4-[5-(3-Furyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 164610232
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(3-furyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 164627384
4-(4-Cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855235
4-[[4-[[5-(4-acetylphenyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 172448606
4-[6-(Furan-3-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 177653675
4-[6-(Furan-2-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 177653694

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 164625952) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccoc1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The InChIKey is XWYNJEVIYLYICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-19-13-22(15-30)14-20(2)27(19)39-28-26(23-9-12-38-18-23)16-32-29(34-28)33-24-7-10-35(11-8-24)17-21-3-5-25(6-4-21)40(31,36)37/h3-6,9,12-14,16,18,24H,7-8,10-11,17H2,1-2H3,(H2,31,36,37)(H,32,33,34).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 558.66 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 164625952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).