2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide

C29H33ClN12O6 — CID 171623027

IUPAC2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)N1CCN(c2nc3n(CC(=O)Nc4ccc(Cl)cc4)c(C)c(N4CCN(C(=O)c5[nH]c(=O)[nH]c(=O)c5N)CC4)c(=O)n3n2)CC1
InChIInChI=1S/C29H33ClN12O6/c1-16-23(38-9-11-39(12-10-38)25(46)22-21(31)24(45)34-28(48)33-22)26(47)42-29(35-27(36-42)40-13-7-37(8-14-40)17(2)43)41(16)15-20(44)32-19-5-3-18(30)4-6-19/h3-6H,7-15,31H2,1-2H3,(H,32,44)(H2,33,34,45,48)
InChIKeyUCUFTHWODLCLIE-UHFFFAOYSA-N
MW681.11 g/mol
LogP-0.92
Rot. Bonds6

About 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide

2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 171623027) has the molecular formula C29H33ClN12O6 and a molecular weight of 681.11 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide
PubChem CID171623027
Molecular FormulaC29H33ClN12O6
Molecular Weight681.11 g/mol
Exact Mass680.23
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)N1CCN(c2nc3n(CC(=O)Nc4ccc(Cl)cc4)c(C)c(N4CCN(C(=O)c5[nH]c(=O)[nH]c(=O)c5N)CC4)c(=O)n3n2)CC1
InChIInChI=1S/C29H33ClN12O6/c1-16-23(38-9-11-39(12-10-38)25(46)22-21(31)24(45)34-28(48)33-22)26(47)42-29(35-27(36-42)40-13-7-37(8-14-40)17(2)43)41(16)15-20(44)32-19-5-3-18(30)4-6-19/h3-6H,7-15,31H2,1-2H3,(H,32,44)(H2,33,34,45,48)
InChIKeyUCUFTHWODLCLIE-UHFFFAOYSA-N
XLogP-0.92
TPSA220.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.11
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide with MolForge

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Related Compounds

2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171623053
2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171623002
2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177162394
2-[6-[4-(5-fluoro-2-hydroxybenzoyl)piperazin-1-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 174322615
2-[6-[4-(3-cyano-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171623048
tert-butyl 4-[2-[4-(difluoromethylidene)piperidin-1-yl]-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 178071637
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 171623056
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 171622996
2-(4-amino-3-methyl-2,6-dioxo-5-piperidin-1-ylpyrimidin-1-yl)-N-(4-chlorophenyl)acetamide
CID 39915571
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 172560391
tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166140670
6-(4-acetylpiperazine-1-carbonyl)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109097056

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide (CID 171623027) is 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide is CC(=O)N1CCN(c2nc3n(CC(=O)Nc4ccc(Cl)cc4)c(C)c(N4CCN(C(=O)c5[nH]c(=O)[nH]c(=O)c5N)CC4)c(=O)n3n2)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is UCUFTHWODLCLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN12O6/c1-16-23(38-9-11-39(12-10-38)25(46)22-21(31)24(45)34-28(48)33-22)26(47)42-29(35-27(36-42)40-13-7-37(8-14-40)17(2)43)41(16)15-20(44)32-19-5-3-18(30)4-6-19/h3-6H,7-15,31H2,1-2H3,(H,32,44)(H2,33,34,45,48).
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide?
2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 681.11 g/mol, XLogP of -0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 171623027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).