4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide

C26H29N7O4S — CID 170855235

IUPAC4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1C(N)=O
InChIInChI=1S/C26H29N7O4S/c1-16-11-19(13-27)12-17(2)23(16)37-25-22(24(28)34)14-30-26(32-25)31-20-7-9-33(10-8-20)15-18-3-5-21(6-4-18)38(29,35)36/h3-6,11-12,14,20H,7-10,15H2,1-2H3,(H2,28,34)(H2,29,35,36)(H,30,31,32)
InChIKeyKIZDKFLDEDUAQU-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.58
Rot. Bonds8

About 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide

4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 170855235) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID170855235
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1C(N)=O
InChIInChI=1S/C26H29N7O4S/c1-16-11-19(13-27)12-17(2)23(16)37-25-22(24(28)34)14-30-26(32-25)31-20-7-9-33(10-8-20)15-18-3-5-21(6-4-18)38(29,35)36/h3-6,11-12,14,20H,7-10,15H2,1-2H3,(H2,28,34)(H2,29,35,36)(H,30,31,32)
InChIKeyKIZDKFLDEDUAQU-UHFFFAOYSA-N
XLogP2.58
TPSA177.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-Dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
CID 24959494
4-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958033
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958032
4-[(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]-3-chlorobenzenesulfonamide
CID 24959497
3-Chloro-4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzenesulfonamide
CID 24959498
4-[5-Bromo-2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 49798183
3-(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 52946356
3,5-Dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]-5-(2-thienyl)pyrimidin-4-yl]oxy-benzonitrile
CID 147443658
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-thienyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 147496930
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-phenyl-pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 147708249
3,5-Dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]-5-phenyl-pyrimidin-4-yl]oxy-benzonitrile
CID 152322762
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-furyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 152849159

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 170855235) is 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1C(N)=O.
What is the InChIKey of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is KIZDKFLDEDUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-16-11-19(13-27)12-17(2)23(16)37-25-22(24(28)34)14-30-26(32-25)31-20-7-9-33(10-8-20)15-18-3-5-21(6-4-18)38(29,35)36/h3-6,11-12,14,20H,7-10,15H2,1-2H3,(H2,28,34)(H2,29,35,36)(H,30,31,32).
What are the key properties of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-sulfamoylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 170855235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).