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-[4-(trifluoromethyl)phenyl]acetamide

C31H32F3N9O5 — CID 166140455

IUPAC2-[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-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H32F3N9O5/c1-3-22-25(40-10-12-41(13-11-40)28(46)24-26(45)18(2)35-17-36-24)29(47)43-30(38-27(39-43)19-8-14-48-15-9-19)42(22)16-23(44)37-21-6-4-20(5-7-21)31(32,33)34/h4-8,17,45H,3,9-16H2,1-2H3,(H,37,44)
InChIKeyVHXVMGAVPHCRPG-UHFFFAOYSA-N
MW667.65 g/mol
LogP2.68
Rot. Bonds7

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-[4-(trifluoromethyl)phenyl]acetamide

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-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140455) has the molecular formula C31H32F3N9O5 and a molecular weight of 667.65 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-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[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-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140455
Molecular FormulaC31H32F3N9O5
Molecular Weight667.65 g/mol
Exact Mass667.25
IUPAC Name2-[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-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H32F3N9O5/c1-3-22-25(40-10-12-41(13-11-40)28(46)24-26(45)18(2)35-17-36-24)29(47)43-30(38-27(39-43)19-8-14-48-15-9-19)42(22)16-23(44)37-21-6-4-20(5-7-21)31(32,33)34/h4-8,17,45H,3,9-16H2,1-2H3,(H,37,44)
InChIKeyVHXVMGAVPHCRPG-UHFFFAOYSA-N
XLogP2.68
TPSA160.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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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-[4-(trifluoromethyl)phenyl]acetamide?
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-[4-(trifluoromethyl)phenyl]acetamide (CID 166140455) 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-[4-(trifluoromethyl)phenyl]acetamide.
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-[4-(trifluoromethyl)phenyl]acetamide?
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-[4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
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-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VHXVMGAVPHCRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N9O5/c1-3-22-25(40-10-12-41(13-11-40)28(46)24-26(45)18(2)35-17-36-24)29(47)43-30(38-27(39-43)19-8-14-48-15-9-19)42(22)16-23(44)37-21-6-4-20(5-7-21)31(32,33)34/h4-8,17,45H,3,9-16H2,1-2H3,(H,37,44).
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-[4-(trifluoromethyl)phenyl]acetamide?
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-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 667.65 g/mol, XLogP of 2.68, 7 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-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).