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

C22H28N6O2S — CID 133358062

IUPACethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC3CCN(c4cc(CC)ncn4)CC3)c2c1C
InChIInChI=1S/C22H28N6O2S/c1-5-15-11-17(24-12-23-15)28-9-7-16(8-10-28)27-20-18-13(3)19(22(29)30-6-2)31-21(18)26-14(4)25-20/h11-12,16H,5-10H2,1-4H3,(H,25,26,27)
InChIKeyFYFOTVSGPYIRRZ-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133358062) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133358062
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Nameethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC3CCN(c4cc(CC)ncn4)CC3)c2c1C
InChIInChI=1S/C22H28N6O2S/c1-5-15-11-17(24-12-23-15)28-9-7-16(8-10-28)27-20-18-13(3)19(22(29)30-6-2)31-21(18)26-14(4)25-20/h11-12,16H,5-10H2,1-4H3,(H,25,26,27)
InChIKeyFYFOTVSGPYIRRZ-UHFFFAOYSA-N
XLogP3.92
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133358062) is ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NC3CCN(c4cc(CC)ncn4)CC3)c2c1C.
What is the InChIKey of ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FYFOTVSGPYIRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-5-15-11-17(24-12-23-15)28-9-7-16(8-10-28)27-20-18-13(3)19(22(29)30-6-2)31-21(18)26-14(4)25-20/h11-12,16H,5-10H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133358062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).