ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C23H28ClN7O3 — CID 42691644

IUPACethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN7O3/c1-3-34-20(32)9-8-18-16(2)28-22-26-15-27-31(22)21(18)29-10-12-30(13-11-29)23(33)25-14-17-6-4-5-7-19(17)24/h4-7,15H,3,8-14H2,1-2H3,(H,25,33)
InChIKeyGSXOXIQFUYETSP-UHFFFAOYSA-N
MW485.98 g/mol
LogP2.61
Rot. Bonds7

About ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 42691644) has the molecular formula C23H28ClN7O3 and a molecular weight of 485.98 g/mol. Its IUPAC name is ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID42691644
Molecular FormulaC23H28ClN7O3
Molecular Weight485.98 g/mol
Exact Mass485.19
IUPAC Nameethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN7O3/c1-3-34-20(32)9-8-18-16(2)28-22-26-15-27-31(22)21(18)29-10-12-30(13-11-29)23(33)25-14-17-6-4-5-7-19(17)24/h4-7,15H,3,8-14H2,1-2H3,(H,25,33)
InChIKeyGSXOXIQFUYETSP-UHFFFAOYSA-N
XLogP2.61
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098226
ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098257
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
ethyl 3-[7-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098394
ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098751
ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098408
ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46096736
ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46097471
ethyl 2-[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46096747
ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46098269
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307772
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 42691644) is ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)NCc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is GSXOXIQFUYETSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O3/c1-3-34-20(32)9-8-18-16(2)28-22-26-15-27-31(22)21(18)29-10-12-30(13-11-29)23(33)25-14-17-6-4-5-7-19(17)24/h4-7,15H,3,8-14H2,1-2H3,(H,25,33).
What are the key properties of ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 485.98 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 42691644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).