ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C17H23N5O2S — CID 133399818

IUPACethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCC3CN4CCN3CC4)c2c1C
InChIInChI=1S/C17H23N5O2S/c1-3-24-17(23)14-11(2)13-15(19-10-20-16(13)25-14)18-8-12-9-21-4-6-22(12)7-5-21/h10,12H,3-9H2,1-2H3,(H,18,19,20)
InChIKeyZZJMOQCUIAXASW-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.59
Rot. Bonds5

About ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133399818) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133399818
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Nameethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCC3CN4CCN3CC4)c2c1C
InChIInChI=1S/C17H23N5O2S/c1-3-24-17(23)14-11(2)13-15(19-10-20-16(13)25-14)18-8-12-9-21-4-6-22(12)7-5-21/h10,12H,3-9H2,1-2H3,(H,18,19,20)
InChIKeyZZJMOQCUIAXASW-UHFFFAOYSA-N
XLogP1.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 4-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 31882210
ethyl 4-[[(2S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 167753747
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
ethyl 5-methyl-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24623774
ethyl 4-[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133386677
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2239208
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702
ethyl 4-[(2,6-dimethyloxan-4-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 75438022
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 51086961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133399818) is ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NCC3CN4CCN3CC4)c2c1C.
What is the InChIKey of ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZZJMOQCUIAXASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-3-24-17(23)14-11(2)13-15(19-10-20-16(13)25-14)18-8-12-9-21-4-6-22(12)7-5-21/h10,12H,3-9H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133399818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).