4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide

C29H30N6O2S — CID 155523232

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIInChI=1S/C29H30N6O2S/c1-18-14-21(16-30)15-19(2)25(18)37-28-26-24(10-13-38-26)33-29(34-28)32-23-4-3-11-35(12-9-23)17-20-5-7-22(8-6-20)27(31)36/h5-8,10,13-15,23H,3-4,9,11-12,17H2,1-2H3,(H2,31,36)(H,32,33,34)
InChIKeyTUMCQMDMFQEKAN-UHFFFAOYSA-N
MW526.67 g/mol
LogP5.54
Rot. Bonds7

About 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide (PubChem CID 155523232) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
PubChem CID155523232
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIInChI=1S/C29H30N6O2S/c1-18-14-21(16-30)15-19(2)25(18)37-28-26-24(10-13-38-26)33-29(34-28)32-23-4-3-11-35(12-9-23)17-20-5-7-22(8-6-20)27(31)36/h5-8,10,13-15,23H,3-4,9,11-12,17H2,1-2H3,(H2,31,36)(H,32,33,34)
InChIKeyTUMCQMDMFQEKAN-UHFFFAOYSA-N
XLogP5.54
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
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-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 147496930
3,5-dimethyl-4-[2-[[1-[1-(2-morpholin-4-yl-2-oxoethyl)triazole-4-carbonyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxybenzonitrile
CID 162659934
N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide
CID 134816500
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213
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
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-(furan-3-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 164610232
3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 24958411
4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 143691340

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide (CID 155523232) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide?
The InChIKey is TUMCQMDMFQEKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-18-14-21(16-30)15-19(2)25(18)37-28-26-24(10-13-38-26)33-29(34-28)32-23-4-3-11-35(12-9-23)17-20-5-7-22(8-6-20)27(31)36/h5-8,10,13-15,23H,3-4,9,11-12,17H2,1-2H3,(H2,31,36)(H,32,33,34).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide has a molecular weight of 526.67 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide is sourced from PubChem (CID 155523232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).