3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine

C22H26N8O — CID 152943522

IUPAC3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESCCOc1ccc(-n2nnc3cnc(Cc4cnn(C5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C22H26N8O/c1-3-31-19-6-4-18(5-7-19)30-22-20(26-27-30)14-23-21(25-22)12-16-13-24-29(15-16)17-8-10-28(2)11-9-17/h4-7,13-15,17H,3,8-12H2,1-2H3
InChIKeyUNHITHVYISFKOF-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.66
Rot. Bonds6

About 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine

3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine (PubChem CID 152943522) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
PubChem CID152943522
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESCCOc1ccc(-n2nnc3cnc(Cc4cnn(C5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C22H26N8O/c1-3-31-19-6-4-18(5-7-19)30-22-20(26-27-30)14-23-21(25-22)12-16-13-24-29(15-16)17-8-10-28(2)11-9-17/h4-7,13-15,17H,3,8-12H2,1-2H3
InChIKeyUNHITHVYISFKOF-UHFFFAOYSA-N
XLogP2.66
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine (CID 152943522) is 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine is CCOc1ccc(-n2nnc3cnc(Cc4cnn(C5CCN(C)CC5)c4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is UNHITHVYISFKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-3-31-19-6-4-18(5-7-19)30-22-20(26-27-30)14-23-21(25-22)12-16-13-24-29(15-16)17-8-10-28(2)11-9-17/h4-7,13-15,17H,3,8-12H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 418.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 152943522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).