2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide

C27H29F3N10O4S — CID 177030868

IUPAC2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(NC)nc2n1CC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C27H29F3N10O4S/c1-4-18-21(37-9-11-38(12-10-37)23(43)20-22(42)15(2)32-14-33-20)24(44)40-26(35-25(31-3)36-40)39(18)13-19(41)34-16-5-7-17(8-6-16)45-27(28,29)30/h5-8,14,42H,4,9-13H2,1-3H3,(H,31,36)(H,34,41)
InChIKeyFZVMNXDRXOGXAQ-UHFFFAOYSA-N
MW646.66 g/mol
LogP2.51
Rot. Bonds8

About 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide

2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 177030868) has the molecular formula C27H29F3N10O4S and a molecular weight of 646.66 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID177030868
Molecular FormulaC27H29F3N10O4S
Molecular Weight646.66 g/mol
Exact Mass646.20
IUPAC Name2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(NC)nc2n1CC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C27H29F3N10O4S/c1-4-18-21(37-9-11-38(12-10-37)23(43)20-22(42)15(2)32-14-33-20)24(44)40-26(35-25(31-3)36-40)39(18)13-19(41)34-16-5-7-17(8-6-16)45-27(28,29)30/h5-8,14,42H,4,9-13H2,1-3H3,(H,31,36)(H,34,41)
InChIKeyFZVMNXDRXOGXAQ-UHFFFAOYSA-N
XLogP2.51
TPSA162.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)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

Related Compounds

2-[2-[(1S,5S)-3-bicyclo[3.1.0]hex-2-enyl]-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-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 176994349
2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-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-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 176994201
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
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-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 166140915
2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-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-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide
CID 177182079
N-[5-chloro-4-(trifluoromethyl)thiophen-2-yl]-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]acetamide
CID 177182091
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177241994
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
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)cuban-1-yl]acetamide
CID 176804013
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-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]acetamide
CID 176929105
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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide
CID 176929040
2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 178087713

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide (CID 177030868) is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(NC)nc2n1CC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is FZVMNXDRXOGXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N10O4S/c1-4-18-21(37-9-11-38(12-10-37)23(43)20-22(42)15(2)32-14-33-20)24(44)40-26(35-25(31-3)36-40)39(18)13-19(41)34-16-5-7-17(8-6-16)45-27(28,29)30/h5-8,14,42H,4,9-13H2,1-3H3,(H,31,36)(H,34,41).
What are the key properties of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 646.66 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 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-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 177030868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).