ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate

C17H21N5O2S — CID 133281784

IUPACethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCn3cc(C)cn3)c2c1C
InChIInChI=1S/C17H21N5O2S/c1-5-24-17(23)14-11(3)13-15(20-12(4)21-16(13)25-14)18-6-7-22-9-10(2)8-19-22/h8-9H,5-7H2,1-4H3,(H,18,20,21)
InChIKeyBNEVFQPGCNGJAO-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.10
Rot. Bonds6

About ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133281784) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133281784
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Nameethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCCn3cc(C)cn3)c2c1C
InChIInChI=1S/C17H21N5O2S/c1-5-24-17(23)14-11(3)13-15(20-12(4)21-16(13)25-14)18-6-7-22-9-10(2)8-19-22/h8-9H,5-7H2,1-4H3,(H,18,20,21)
InChIKeyBNEVFQPGCNGJAO-UHFFFAOYSA-N
XLogP3.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133281784) is ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NCCn3cc(C)cn3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BNEVFQPGCNGJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-5-24-17(23)14-11(3)13-15(20-12(4)21-16(13)25-14)18-6-7-22-9-10(2)8-19-22/h8-9H,5-7H2,1-4H3,(H,18,20,21).
What are the key properties of ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 359.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133281784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).