2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

C36H42F3N11O5 — CID 166140996

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nc(N4CCN(C)CC4)ncc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C36H42F3N11O5/c1-4-26-30(46-13-15-47(16-14-46)32(53)29-27(51)20-40-34(42-29)48-11-9-45(3)10-12-48)33(54)50-35(43-31(44-50)23-7-17-55-18-8-23)49(26)21-28(52)41-25-6-5-24(19-22(25)2)36(37,38)39/h5-7,19-20,51H,4,8-18,21H2,1-3H3,(H,41,52)
InChIKeyWJUDRWVICNFSLP-UHFFFAOYSA-N
MW765.80 g/mol
LogP2.43
Rot. Bonds8

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140996) has the molecular formula C36H42F3N11O5 and a molecular weight of 765.80 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140996
Molecular FormulaC36H42F3N11O5
Molecular Weight765.80 g/mol
Exact Mass765.33
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nc(N4CCN(C)CC4)ncc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C36H42F3N11O5/c1-4-26-30(46-13-15-47(16-14-46)32(53)29-27(51)20-40-34(42-29)48-11-9-45(3)10-12-48)33(54)50-35(43-31(44-50)23-7-17-55-18-8-23)49(26)21-28(52)41-25-6-5-24(19-22(25)2)36(37,38)39/h5-7,19-20,51H,4,8-18,21H2,1-3H3,(H,41,52)
InChIKeyWJUDRWVICNFSLP-UHFFFAOYSA-N
XLogP2.43
TPSA166.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.80
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166140996) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-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-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3nc(N4CCN(C)CC4)ncc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WJUDRWVICNFSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N11O5/c1-4-26-30(46-13-15-47(16-14-46)32(53)29-27(51)20-40-34(42-29)48-11-9-45(3)10-12-48)33(54)50-35(43-31(44-50)23-7-17-55-18-8-23)49(26)21-28(52)41-25-6-5-24(19-22(25)2)36(37,38)39/h5-7,19-20,51H,4,8-18,21H2,1-3H3,(H,41,52).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[5-hydroxy-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 765.80 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 14 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-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).