2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane

C35H48F3N9O5 — CID 177030827

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane (PubChem CID 177030827) has the molecular formula C35H48F3N9O5 and a molecular weight of 731.82 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane
• PubChem CID: 177030827
• Molecular Formula: C35H48F3N9O5
• Molecular Weight: 731.82 g/mol
• Exact Mass: 731.37
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane
• SMILES: CCC.CCCC1(C(F)(F)F)CC(NC(=O)Cn2c(CC)c(N3CCN(C(=O)c4ncnc(C)c4O)CC3)c(=O)n3nc(C4=CCOCC4)nc23)C1
• InChI: InChI=1S/C32H40F3N9O5.C3H8/c1-4-8-31(32(33,34)35)15-21(16-31)38-23(45)17-43-22(5-2)25(29(48)44-30(43)39-27(40-44)20-6-13-49-14-7-20)41-9-11-42(12-10-41)28(47)24-26(46)19(3)36-18-37-24;1-3-2/h6,18,21,46H,4-5,7-17H2,1-3H3,(H,38,45);3H2,1-2H3
• InChIKey: LMCCQXLHUMENTL-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.82
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane (CID 177030827) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane is CCC.CCCC1(C(F)(F)F)CC(NC(=O)Cn2c(CC)c(N3CCN(C(=O)c4ncnc(C)c4O)CC3)c(=O)n3nc(C4=CCOCC4)nc23)C1.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane?

The InChIKey is LMCCQXLHUMENTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N9O5.C3H8/c1-4-8-31(32(33,34)35)15-21(16-31)38-23(45)17-43-22(5-2)25(29(48)44-30(43)39-27(40-44)20-6-13-49-14-7-20)41-9-11-42(12-10-41)28(47)24-26(46)19(3)36-18-37-24;1-3-2/h6,18,21,46H,4-5,7-17H2,1-3H3,(H,38,45);3H2,1-2H3.

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane has a molecular weight of 731.82 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane is sourced from PubChem (CID 177030827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).