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

C19H26N6O4S — CID 118611781

IUPACethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CN4CCOCC4)CC3)c12
InChIInChI=1S/C19H26N6O4S/c1-2-29-18(27)13-12-30-17-15(13)16(21-19(20)22-17)25-5-3-24(4-6-25)14(26)11-23-7-9-28-10-8-23/h12H,2-11H2,1H3,(H2,20,21,22)
InChIKeyPQXMTQNSXLIDRZ-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.43
Rot. Bonds5

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

ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 118611781) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID118611781
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Nameethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CN4CCOCC4)CC3)c12
InChIInChI=1S/C19H26N6O4S/c1-2-29-18(27)13-12-30-17-15(13)16(21-19(20)22-17)25-5-3-24(4-6-25)14(26)11-23-7-9-28-10-8-23/h12H,2-11H2,1H3,(H2,20,21,22)
InChIKeyPQXMTQNSXLIDRZ-UHFFFAOYSA-N
XLogP0.43
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.43
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-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 118611781) is ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CN4CCOCC4)CC3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is PQXMTQNSXLIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-2-29-18(27)13-12-30-17-15(13)16(21-19(20)22-17)25-5-3-24(4-6-25)14(26)11-23-7-9-28-10-8-23/h12H,2-11H2,1H3,(H2,20,21,22).
What are the key properties of ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 0.43, 5 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-(2-morpholin-4-ylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 118611781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).