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

C29H31N9O4S — CID 162659934

IUPAC3,5-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
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(C(=O)c3cn(CC(=O)N4CCOCC4)nn3)CC2)nc2ccsc12
InChIInChI=1S/C29H31N9O4S/c1-18-13-20(15-30)14-19(2)25(18)42-27-26-22(5-12-43-26)32-29(33-27)31-21-3-6-37(7-4-21)28(40)23-16-38(35-34-23)17-24(39)36-8-10-41-11-9-36/h5,12-14,16,21H,3-4,6-11,17H2,1-2H3,(H,31,32,33)
InChIKeyGLEICWKLFCFYJW-UHFFFAOYSA-N
MW601.69 g/mol
LogP3.14
Rot. Bonds7

About 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

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 (PubChem CID 162659934) has the molecular formula C29H31N9O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID162659934
Molecular FormulaC29H31N9O4S
Molecular Weight601.69 g/mol
Exact Mass601.22
IUPAC Name3,5-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
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(C(=O)c3cn(CC(=O)N4CCOCC4)nn3)CC2)nc2ccsc12
InChIInChI=1S/C29H31N9O4S/c1-18-13-20(15-30)14-19(2)25(18)42-27-26-22(5-12-43-26)32-29(33-27)31-21-3-6-37(7-4-21)28(40)23-16-38(35-34-23)17-24(39)36-8-10-41-11-9-36/h5,12-14,16,21H,3-4,6-11,17H2,1-2H3,(H,31,32,33)
InChIKeyGLEICWKLFCFYJW-UHFFFAOYSA-N
XLogP3.14
TPSA151.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
CID 155523232
3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile
CID 162663476
N-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]sulfamoyl]phenyl]acetamide
CID 134816500
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 143691340
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-[[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)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 147496930
3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 24958411
2-[4-(methylaminomethyl)triazol-1-yl]-1-morpholin-4-ylethanone
CID 66215849
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(C(=O)c3cn(CC(=O)N4CCOCC4)nn3)CC2)nc2ccsc12.
What is the InChIKey of 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?
The InChIKey is GLEICWKLFCFYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O4S/c1-18-13-20(15-30)14-19(2)25(18)42-27-26-22(5-12-43-26)32-29(33-27)31-21-3-6-37(7-4-21)28(40)23-16-38(35-34-23)17-24(39)36-8-10-41-11-9-36/h5,12-14,16,21H,3-4,6-11,17H2,1-2H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 601.69 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162659934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).