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

C20H28N6O4S — CID 71511909

IUPACethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCN4CCOCC4)CC3)c12
InChIInChI=1S/C20H28N6O4S/c1-2-30-19(28)14-13-31-18-16(14)17(22-20(21)23-18)26-7-5-25(6-8-26)15(27)3-4-24-9-11-29-12-10-24/h13H,2-12H2,1H3,(H2,21,22,23)
InChIKeyONXZKHFOKSSXKO-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.82
Rot. Bonds6

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

ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71511909) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID71511909
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Nameethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCN4CCOCC4)CC3)c12
InChIInChI=1S/C20H28N6O4S/c1-2-30-19(28)14-13-31-18-16(14)17(22-20(21)23-18)26-7-5-25(6-8-26)15(27)3-4-24-9-11-29-12-10-24/h13H,2-12H2,1H3,(H2,21,22,23)
InChIKeyONXZKHFOKSSXKO-UHFFFAOYSA-N
XLogP0.82
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 71511909) is ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCN4CCOCC4)CC3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ONXZKHFOKSSXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-2-30-19(28)14-13-31-18-16(14)17(22-20(21)23-18)26-7-5-25(6-8-26)15(27)3-4-24-9-11-29-12-10-24/h13H,2-12H2,1H3,(H2,21,22,23).
What are the key properties of ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71511909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).