ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate

C20H19F3N8O2S2 — CID 91497107

About ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 91497107) has the molecular formula C20H19F3N8O2S2 and a molecular weight of 524.55 g/mol. Its IUPAC name is ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 91497107
• Molecular Formula: C20H19F3N8O2S2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.10
• IUPAC Name: ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(Nc2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CC)sc3n2)n1
• InChI: InChI=1S/C20H19F3N8O2S2/c1-3-10-7-11-14(30-5-6-31-13(8-30)28-29-17(31)20(21,22)23)25-18(26-15(11)35-10)27-19-24-12(9-34-19)16(32)33-4-2/h7,9H,3-6,8H2,1-2H3,(H,24,25,26,27)
• InChIKey: ZWLBUJNYLCGZQR-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 91497107) is ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CC)sc3n2)n1.

What is the InChIKey of ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is ZWLBUJNYLCGZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2S2/c1-3-10-7-11-14(30-5-6-31-13(8-30)28-29-17(31)20(21,22)23)25-18(26-15(11)35-10)27-19-24-12(9-34-19)16(32)33-4-2/h7,9H,3-6,8H2,1-2H3,(H,24,25,26,27).

What are the key properties of ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?

ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 524.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91497107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).