ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C22H32N4O3S — CID 133376437

IUPACethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC3CCN(C4CCCCC4O)CC3)c2c1C
InChIInChI=1S/C22H32N4O3S/c1-4-29-22(28)19-13(2)18-20(23-14(3)24-21(18)30-19)25-15-9-11-26(12-10-15)16-7-5-6-8-17(16)27/h15-17,27H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyHNCZIKFSCYTJKP-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.66
Rot. Bonds5

About ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133376437) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133376437
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Nameethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC3CCN(C4CCCCC4O)CC3)c2c1C
InChIInChI=1S/C22H32N4O3S/c1-4-29-22(28)19-13(2)18-20(23-14(3)24-21(18)30-19)25-15-9-11-26(12-10-15)16-7-5-6-8-17(16)27/h15-17,27H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyHNCZIKFSCYTJKP-UHFFFAOYSA-N
XLogP3.66
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55828940
ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133358062
methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8002219
methyl 4-(cycloheptylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8004574
ethyl 2,5-dimethyl-4-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133330203
ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55854986
ethyl 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133357286
ethyl 4-[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133386677
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
ethyl 2,5-dimethyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 95327408

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133376437) is ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NC3CCN(C4CCCCC4O)CC3)c2c1C.
What is the InChIKey of ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HNCZIKFSCYTJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-29-22(28)19-13(2)18-20(23-14(3)24-21(18)30-19)25-15-9-11-26(12-10-15)16-7-5-6-8-17(16)27/h15-17,27H,4-12H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133376437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).