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

C19H22N6O2S — CID 118611752

IUPACethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(Cc4ccccn4)CC3)c12
InChIInChI=1S/C19H22N6O2S/c1-2-27-18(26)14-12-28-17-15(14)16(22-19(20)23-17)25-9-7-24(8-10-25)11-13-5-3-4-6-21-13/h3-6,12H,2,7-11H2,1H3,(H2,20,22,23)
InChIKeyUAZKSVVEMZTCHN-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.17
Rot. Bonds5

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

ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 118611752) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID118611752
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Nameethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(Cc4ccccn4)CC3)c12
InChIInChI=1S/C19H22N6O2S/c1-2-27-18(26)14-12-28-17-15(14)16(22-19(20)23-17)25-9-7-24(8-10-25)11-13-5-3-4-6-21-13/h3-6,12H,2,7-11H2,1H3,(H2,20,22,23)
InChIKeyUAZKSVVEMZTCHN-UHFFFAOYSA-N
XLogP2.17
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.17
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-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 118611752) is ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(Cc4ccccn4)CC3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is UAZKSVVEMZTCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-2-27-18(26)14-12-28-17-15(14)16(22-19(20)23-17)25-9-7-24(8-10-25)11-13-5-3-4-6-21-13/h3-6,12H,2,7-11H2,1H3,(H2,20,22,23).
What are the key properties of ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 2.17, 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-(pyridin-2-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 118611752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).