2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide

C32H37F3N10O5 — CID 176804033

IUPAC2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C32H37F3N10O5/c1-4-22-26(42-11-13-43(14-12-42)29(48)25-27(47)18(2)37-17-38-25)30(49)45-31(40-28(41-45)19-9-10-36-24(15-19)50-3)44(22)16-23(46)39-21-7-5-20(6-8-21)32(33,34)35/h9-10,15,17,20-21,47H,4-8,11-14,16H2,1-3H3,(H,39,46)
InChIKeyQTSNNWXYPPDABA-UHFFFAOYSA-N
MW698.71 g/mol
LogP2.53
Rot. Bonds8

About 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide

2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide (PubChem CID 176804033) has the molecular formula C32H37F3N10O5 and a molecular weight of 698.71 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide
PubChem CID176804033
Molecular FormulaC32H37F3N10O5
Molecular Weight698.71 g/mol
Exact Mass698.29
IUPAC Name2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C32H37F3N10O5/c1-4-22-26(42-11-13-43(14-12-42)29(48)25-27(47)18(2)37-17-38-25)30(49)45-31(40-28(41-45)19-9-10-36-24(15-19)50-3)44(22)16-23(46)39-21-7-5-20(6-8-21)32(33,34)35/h9-10,15,17,20-21,47H,4-8,11-14,16H2,1-3H3,(H,39,46)
InChIKeyQTSNNWXYPPDABA-UHFFFAOYSA-N
XLogP2.53
TPSA172.97 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.71
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide with MolForge

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Related Compounds

Werner syndrome RecQ helicase-IN-4
CID 166140592
2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012416
US11878973, Example 93
CID 166140444
US11878973, Example 14b
CID 166140452
US11878973, Example 73
CID 166140455
US11878973, Example 55
CID 166140471
US11878973, Example 68
CID 166140497
US11878973, Example 22
CID 166140513
US11878973, Example 91
CID 166140518
US11878973, Example 67
CID 166140525
US11878973, Example 134
CID 166140526
US11878973, Example 135
CID 166140528

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide (CID 176804033) is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide?
The InChIKey is QTSNNWXYPPDABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N10O5/c1-4-22-26(42-11-13-43(14-12-42)29(48)25-27(47)18(2)37-17-38-25)30(49)45-31(40-28(41-45)19-9-10-36-24(15-19)50-3)44(22)16-23(46)39-21-7-5-20(6-8-21)32(33,34)35/h9-10,15,17,20-21,47H,4-8,11-14,16H2,1-3H3,(H,39,46).
What are the key properties of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide?
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide has a molecular weight of 698.71 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cyclohexyl]acetamide is sourced from PubChem (CID 176804033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).