2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol

C21H34N6O3 — CID 139819293

IUPAC2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCN1CCC(Oc2cc(N(CCO)CCO)nc3nc(C4CCCCC4)nn23)CC1
InChIInChI=1S/C21H34N6O3/c1-25-9-7-17(8-10-25)30-19-15-18(26(11-13-28)12-14-29)22-21-23-20(24-27(19)21)16-5-3-2-4-6-16/h15-17,28-29H,2-14H2,1H3
InChIKeyQQHFTSJRZUEWDB-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.44
Rot. Bonds8

About 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol

2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 139819293) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID139819293
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Name2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCN1CCC(Oc2cc(N(CCO)CCO)nc3nc(C4CCCCC4)nn23)CC1
InChIInChI=1S/C21H34N6O3/c1-25-9-7-17(8-10-25)30-19-15-18(26(11-13-28)12-14-29)22-21-23-20(24-27(19)21)16-5-3-2-4-6-16/h15-17,28-29H,2-14H2,1H3
InChIKeyQQHFTSJRZUEWDB-UHFFFAOYSA-N
XLogP1.44
TPSA99.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-Cyclohexyl-7-(4-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrate;trihydrochloride
CID 139819192
2-cyclopentyl-N,N-diethyl-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 139819196
2-Cyclohexyl-5-cyclohexyloxy-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
CID 139819198
2-Cyclohexyl-5-(1-methylpiperidin-4-yl)oxy-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139819212
2-Cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
CID 139819219
4-[2-[[2-Cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride
CID 139819221
2-cyclohexyl-5-ethoxy-N-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 139819248
2-Cyclohexyl-7-(4-methylpiperazin-1-yl)-5-(2-piperazin-1-ylethoxy)-[1,2,4]triazolo[1,5-a]pyrimidine;tetrahydrochloride
CID 139819253
2-Cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride
CID 139819262
2-Cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride
CID 139819266
2-Cyclohexyl-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 139819276
2-Cyclohexyl-7-ethoxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
CID 139819302

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol (CID 139819293) is 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol is CN1CCC(Oc2cc(N(CCO)CCO)nc3nc(C4CCCCC4)nn23)CC1.
What is the InChIKey of 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is QQHFTSJRZUEWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-25-9-7-17(8-10-25)30-19-15-18(26(11-13-28)12-14-29)22-21-23-20(24-27(19)21)16-5-3-2-4-6-16/h15-17,28-29H,2-14H2,1H3.
What are the key properties of 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 418.54 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 139819293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).