ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate

C17H24N6O3S — CID 71513227

IUPACethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CN(C)C)CC3)c12
InChIInChI=1S/C17H24N6O3S/c1-4-26-16(25)11-10-27-15-13(11)14(19-17(18)20-15)23-7-5-22(6-8-23)12(24)9-21(2)3/h10H,4-9H2,1-3H3,(H2,18,19,20)
InChIKeyFKVLACUUEIOILI-UHFFFAOYSA-N
MW392.49 g/mol
LogP0.66
Rot. Bonds5

About ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71513227) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID71513227
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Nameethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CN(C)C)CC3)c12
InChIInChI=1S/C17H24N6O3S/c1-4-26-16(25)11-10-27-15-13(11)14(19-17(18)20-15)23-7-5-22(6-8-23)12(24)9-21(2)3/h10H,4-9H2,1-3H3,(H2,18,19,20)
InChIKeyFKVLACUUEIOILI-UHFFFAOYSA-N
XLogP0.66
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 71513227) is ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CN(C)C)CC3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is FKVLACUUEIOILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-4-26-16(25)11-10-27-15-13(11)14(19-17(18)20-15)23-7-5-22(6-8-23)12(24)9-21(2)3/h10H,4-9H2,1-3H3,(H2,18,19,20).
What are the key properties of ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 392.49 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71513227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).