ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C20H28N4O3S — CID 55854986

IUPACethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCC(=O)NC3CCCCC3)c2c1C
InChIInChI=1S/C20H28N4O3S/c1-4-27-20(26)17-12(2)16-18(22-13(3)23-19(16)28-17)21-11-10-15(25)24-14-8-6-5-7-9-14/h14H,4-11H2,1-3H3,(H,24,25)(H,21,22,23)
InChIKeyXWPGMTMBEWEBGV-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.74
Rot. Bonds7

About ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55854986) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55854986
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Nameethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCC(=O)NC3CCCCC3)c2c1C
InChIInChI=1S/C20H28N4O3S/c1-4-27-20(26)17-12(2)16-18(22-13(3)23-19(16)28-17)21-11-10-15(25)24-14-8-6-5-7-9-14/h14H,4-11H2,1-3H3,(H,24,25)(H,21,22,23)
InChIKeyXWPGMTMBEWEBGV-UHFFFAOYSA-N
XLogP3.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]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
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 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133376437
ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 47069019
ethyl 4-[[2-(tert-butylamino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 17393383
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
ethyl 2,5-dimethyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 95327408
ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133281784
ethyl 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133357286
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-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133358062

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 55854986) is ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NCCC(=O)NC3CCCCC3)c2c1C.
What is the InChIKey of ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XWPGMTMBEWEBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-27-20(26)17-12(2)16-18(22-13(3)23-19(16)28-17)21-11-10-15(25)24-14-8-6-5-7-9-14/h14H,4-11H2,1-3H3,(H,24,25)(H,21,22,23).
What are the key properties of ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55854986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).