N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide

C22H28N6O2 — CID 3227347

IUPACN-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN(c3c(CC)c(C)nc4ncnn34)C2)cc1
InChIInChI=1S/C22H28N6O2/c1-4-19-15(3)25-22-23-14-24-28(22)21(19)27-12-6-7-16(13-27)20(29)26-17-8-10-18(11-9-17)30-5-2/h8-11,14,16H,4-7,12-13H2,1-3H3,(H,26,29)
InChIKeyJHAMDJLHPSYECA-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.25
Rot. Bonds6

About N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide

N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide (PubChem CID 3227347) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
PubChem CID3227347
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN(c3c(CC)c(C)nc4ncnn34)C2)cc1
InChIInChI=1S/C22H28N6O2/c1-4-19-15(3)25-22-23-14-24-28(22)21(19)27-12-6-7-16(13-27)20(29)26-17-8-10-18(11-9-17)30-5-2/h8-11,14,16H,4-7,12-13H2,1-3H3,(H,26,29)
InChIKeyJHAMDJLHPSYECA-UHFFFAOYSA-N
XLogP3.25
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide (CID 3227347) is N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide is CCOc1ccc(NC(=O)C2CCCN(c3c(CC)c(C)nc4ncnn34)C2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?
The InChIKey is JHAMDJLHPSYECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-4-19-15(3)25-22-23-14-24-28(22)21(19)27-12-6-7-16(13-27)20(29)26-17-8-10-18(11-9-17)30-5-2/h8-11,14,16H,4-7,12-13H2,1-3H3,(H,26,29).
What are the key properties of N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?
N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3227347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).