2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride

C23H38Cl2N6O — CID 139819219

IUPAC2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
SMILESCN1CCN(c2cc(OCC3CCCCC3)nc3nc(C4CCCCC4)nn23)CC1.Cl.Cl
InChIInChI=1S/C23H36N6O.2ClH/c1-27-12-14-28(15-13-27)21-16-20(30-17-18-8-4-2-5-9-18)24-23-25-22(26-29(21)23)19-10-6-3-7-11-19;;/h16,18-19H,2-15,17H2,1H3;2*1H
InChIKeyBLTOUBOOMJXNDW-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.73
Rot. Bonds5

About 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride

2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride (PubChem CID 139819219) has the molecular formula C23H38Cl2N6O and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
PubChem CID139819219
Molecular FormulaC23H38Cl2N6O
Molecular Weight485.50 g/mol
Exact Mass484.25
IUPAC Name2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
SMILESCN1CCN(c2cc(OCC3CCCCC3)nc3nc(C4CCCCC4)nn23)CC1.Cl.Cl
InChIInChI=1S/C23H36N6O.2ClH/c1-27-12-14-28(15-13-27)21-16-20(30-17-18-8-4-2-5-9-18)24-23-25-22(26-29(21)23)19-10-6-3-7-11-19;;/h16,18-19H,2-15,17H2,1H3;2*1H
InChIKeyBLTOUBOOMJXNDW-UHFFFAOYSA-N
XLogP4.73
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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-[[2-Cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol
CID 139819293
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-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The IUPAC name of 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride (CID 139819219) is 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride.
What is the SMILES notation for 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The canonical SMILES for 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride is CN1CCN(c2cc(OCC3CCCCC3)nc3nc(C4CCCCC4)nn23)CC1.Cl.Cl.
What is the InChIKey of 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The InChIKey is BLTOUBOOMJXNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.2ClH/c1-27-12-14-28(15-13-27)21-16-20(30-17-18-8-4-2-5-9-18)24-23-25-22(26-29(21)23)19-10-6-3-7-11-19;;/h16,18-19H,2-15,17H2,1H3;2*1H.
What are the key properties of 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride has a molecular weight of 485.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(cyclohexylmethoxy)-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride is sourced from PubChem (CID 139819219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).