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

C20H20F3N7O2S2 — CID 67231384

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

methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 67231384) has the molecular formula C20H20F3N7O2S2 and a molecular weight of 511.56 g/mol. Its IUPAC name is methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• PubChem CID: 67231384
• Molecular Formula: C20H20F3N7O2S2
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.11
• IUPAC Name: methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C3=NC(C(=O)OC)CS3)nc2s1
• InChI: InChI=1S/C20H20F3N7O2S2/c1-3-4-10-7-11-15(29-5-6-30-13(8-29)27-28-19(30)20(21,22)23)25-14(26-16(11)34-10)17-24-12(9-33-17)18(31)32-2/h7,12H,3-6,8-9H2,1-2H3
• InChIKey: OZTHNHIBJPTQNT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 98.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 67231384) is methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C3=NC(C(=O)OC)CS3)nc2s1.

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

The InChIKey is OZTHNHIBJPTQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O2S2/c1-3-4-10-7-11-15(29-5-6-30-13(8-29)27-28-19(30)20(21,22)23)25-14(26-16(11)34-10)17-24-12(9-33-17)18(31)32-2/h7,12H,3-6,8-9H2,1-2H3.

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

methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67231384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).