1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone

C28H32N6O2 — CID 118732251

IUPAC1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)n4ncnc4n3)CC2)cc1
InChIInChI=1S/C28H32N6O2/c1-18-13-19(2)27(20(3)14-18)36-26-15-25(32-28-29-17-30-34(26)28)31-24-9-11-33(12-10-24)16-22-5-7-23(8-6-22)21(4)35/h5-8,13-15,17,24H,9-12,16H2,1-4H3,(H,29,30,31,32)
InChIKeyZDEOYISWYMCEAD-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.12
Rot. Bonds7

About 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone

1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 118732251) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone
PubChem CID118732251
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)n4ncnc4n3)CC2)cc1
InChIInChI=1S/C28H32N6O2/c1-18-13-19(2)27(20(3)14-18)36-26-15-25(32-28-29-17-30-34(26)28)31-24-9-11-33(12-10-24)16-22-5-7-23(8-6-22)21(4)35/h5-8,13-15,17,24H,9-12,16H2,1-4H3,(H,29,30,31,32)
InChIKeyZDEOYISWYMCEAD-UHFFFAOYSA-N
XLogP5.12
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone (CID 118732251) is 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)n4ncnc4n3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is ZDEOYISWYMCEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-18-13-19(2)27(20(3)14-18)36-26-15-25(32-28-29-17-30-34(26)28)31-24-9-11-33(12-10-24)16-22-5-7-23(8-6-22)21(4)35/h5-8,13-15,17,24H,9-12,16H2,1-4H3,(H,29,30,31,32).
What are the key properties of 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone?
1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 484.60 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 118732251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).