ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate

C21H33N7O2 — CID 53202420

IUPACethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2nc3nc(C)cc(N4CCN(CC)CC4)n3n2)C1
InChIInChI=1S/C21H33N7O2/c1-4-25-9-11-27(12-10-25)19-13-16(3)22-21-23-18(24-28(19)21)15-26-8-6-7-17(14-26)20(29)30-5-2/h13,17H,4-12,14-15H2,1-3H3
InChIKeyPXCCUBMSYBUYCZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.35
Rot. Bonds6

About ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 53202420) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate
PubChem CID53202420
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Nameethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2nc3nc(C)cc(N4CCN(CC)CC4)n3n2)C1
InChIInChI=1S/C21H33N7O2/c1-4-25-9-11-27(12-10-25)19-13-16(3)22-21-23-18(24-28(19)21)15-26-8-6-7-17(14-26)20(29)30-5-2/h13,17H,4-12,14-15H2,1-3H3
InChIKeyPXCCUBMSYBUYCZ-UHFFFAOYSA-N
XLogP1.35
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

7-(4-ethylpiperazin-1-yl)-5-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202423
2-[(4-butylpiperazin-1-yl)methyl]-5-methyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202353
ethyl 1-(5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxylate
CID 23608410
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202333
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 61357063
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 4-(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carboxylate
CID 5309655
ethyl (3R)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81338191
ethyl 1-[[4-amino-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]methyl]piperidine-3-carboxylate
CID 17079165
ethyl 1-[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 20961762
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 60718797

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate (CID 53202420) is ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2nc3nc(C)cc(N4CCN(CC)CC4)n3n2)C1.
What is the InChIKey of ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate?
The InChIKey is PXCCUBMSYBUYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2/c1-4-25-9-11-27(12-10-25)19-13-16(3)22-21-23-18(24-28(19)21)15-26-8-6-7-17(14-26)20(29)30-5-2/h13,17H,4-12,14-15H2,1-3H3.
What are the key properties of ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 53202420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).