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

C29H30N6O3S2 — CID 147496930

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1cccs1
InChIInChI=1S/C29H30N6O3S2/c1-19-14-22(16-30)15-20(2)27(19)38-28-25(26-4-3-13-39-26)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)
InChIKeyFGQLTHPNWWVHLM-UHFFFAOYSA-N
MW574.73 g/mol
LogP5.21
Rot. Bonds8

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

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 147496930) has the molecular formula C29H30N6O3S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
PubChem CID147496930
Molecular FormulaC29H30N6O3S2
Molecular Weight574.73 g/mol
Exact Mass574.18
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1cccs1
InChIInChI=1S/C29H30N6O3S2/c1-19-14-22(16-30)15-20(2)27(19)38-28-25(26-4-3-13-39-26)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)
InChIKeyFGQLTHPNWWVHLM-UHFFFAOYSA-N
XLogP5.21
TPSA134.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
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-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
CID 155523232
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24962057
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379220
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-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24960231
(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
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213
3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 24959128
3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 145426339

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 147496930) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1cccs1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The InChIKey is FGQLTHPNWWVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S2/c1-19-14-22(16-30)15-20(2)27(19)38-28-25(26-4-3-13-39-26)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-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 574.73 g/mol, XLogP of 5.21, 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-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 147496930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).