tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C37H43F5N10O6S — CID 176994314

About tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 176994314) has the molecular formula C37H43F5N10O6S and a molecular weight of 850.87 g/mol. Its IUPAC name is tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• PubChem CID: 176994314
• Molecular Formula: C37H43F5N10O6S
• Molecular Weight: 850.87 g/mol
• Exact Mass: 850.30
• IUPAC Name: tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CC4CN(C(=O)OC(C)(C)C)CC4C3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C37H43F5N10O6S/c1-6-27-30(48-11-13-49(14-12-48)33(55)29-31(54)21(2)43-20-44-29)34(56)52-35(51(27)19-28(53)45-25-7-9-26(10-8-25)59(38,39,40,41)42)46-32(47-52)22-15-23-17-50(18-24(23)16-22)36(57)58-37(3,4)5/h7-10,15,20,23-24,54H,6,11-14,16-19H2,1-5H3,(H,45,53)
• InChIKey: PVSBOHXKDLMFDP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 180.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.87
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The IUPAC name of tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 176994314) is tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CC4CN(C(=O)OC(C)(C)C)CC4C3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The InChIKey is PVSBOHXKDLMFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F5N10O6S/c1-6-27-30(48-11-13-49(14-12-48)33(55)29-31(54)21(2)43-20-44-29)34(56)52-35(51(27)19-28(53)45-25-7-9-26(10-8-25)59(38,39,40,41)42)46-32(47-52)22-15-23-17-50(18-24(23)16-22)36(57)58-37(3,4)5/h7-10,15,20,23-24,54H,6,11-14,16-19H2,1-5H3,(H,45,53).

What are the key properties of tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 850.87 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 176994314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).