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

C29H30N6O4S — CID 152849159

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-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-c1ccco1
InChIInChI=1S/C29H30N6O4S/c1-19-14-22(16-30)15-20(2)27(19)39-28-25(26-4-3-13-38-26)17-32-29(34-28)33-23-9-11-35(12-10-23)18-21-5-7-24(8-6-21)40(31,36)37/h3-8,13-15,17,23H,9-12,18H2,1-2H3,(H2,31,36,37)(H,32,33,34)
InChIKeyTUVSCSHXXHEQEX-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.74
Rot. Bonds8

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

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 152849159) 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-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
PubChem CID152849159
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-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-c1ccco1
InChIInChI=1S/C29H30N6O4S/c1-19-14-22(16-30)15-20(2)27(19)39-28-25(26-4-3-13-38-26)17-32-29(34-28)33-23-9-11-35(12-10-23)18-21-5-7-24(8-6-21)40(31,36)37/h3-8,13-15,17,23H,9-12,18H2,1-2H3,(H2,31,36,37)(H,32,33,34)
InChIKeyTUVSCSHXXHEQEX-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-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 11050177
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-furyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147436040
4-[2-(4-Cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160618894
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-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 164625952
Ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 145982427
4-(4-Cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855235
4-(4-Cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855590
4-[[4-[[5-(4-acetylphenyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 172448606
(E)-3-[4-[5-(4-acetylphenyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
CID 172467888
Ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379219

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 152849159) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-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-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-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-c1ccco1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The InChIKey is TUVSCSHXXHEQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-19-14-22(16-30)15-20(2)27(19)39-28-25(26-4-3-13-38-26)17-32-29(34-28)33-23-9-11-35(12-10-23)18-21-5-7-24(8-6-21)40(31,36)37/h3-8,13-15,17,23H,9-12,18H2,1-2H3,(H2,31,36,37)(H,32,33,34).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-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-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 152849159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).