ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate

C22H19FN4O2S — CID 68622608

IUPACethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1
InChIInChI=1S/C22H19FN4O2S/c1-2-29-19(28)11-18-26-21(25-12-16-5-3-4-10-24-16)20-17(13-30-22(20)27-18)14-6-8-15(23)9-7-14/h3-10,13H,2,11-12H2,1H3,(H,25,26,27)
InChIKeyBPEXIPXGTDXHJS-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.61
Rot. Bonds7

About ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate

ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate (PubChem CID 68622608) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
PubChem CID68622608
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Nameethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1
InChIInChI=1S/C22H19FN4O2S/c1-2-29-19(28)11-18-26-21(25-12-16-5-3-4-10-24-16)20-17(13-30-22(20)27-18)14-6-8-15(23)9-7-14/h3-10,13H,2,11-12H2,1H3,(H,25,26,27)
InChIKeyBPEXIPXGTDXHJS-UHFFFAOYSA-N
XLogP4.61
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate (CID 68622608) is ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate is CCOC(=O)Cc1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1.
What is the InChIKey of ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate?
The InChIKey is BPEXIPXGTDXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-2-29-19(28)11-18-26-21(25-12-16-5-3-4-10-24-16)20-17(13-30-22(20)27-18)14-6-8-15(23)9-7-14/h3-10,13H,2,11-12H2,1H3,(H,25,26,27).
What are the key properties of ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate?
ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate has a molecular weight of 422.49 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate is sourced from PubChem (CID 68622608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).