2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride

C22H36Cl2N6O — CID 139819332

IUPAC2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
SMILESCC1CN(c2cc(OC3CCCCC3)n3nc(C4CCCCC4)nc3n2)CCN1.Cl.Cl
InChIInChI=1S/C22H34N6O.2ClH/c1-16-15-27(13-12-23-16)19-14-20(29-18-10-6-3-7-11-18)28-22(24-19)25-21(26-28)17-8-4-2-5-9-17;;/h14,16-18,23H,2-13,15H2,1H3;2*1H
InChIKeyWBLDLMSRRVGHPH-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.53
Rot. Bonds4

About 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride

2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride (PubChem CID 139819332) has the molecular formula C22H36Cl2N6O and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
PubChem CID139819332
Molecular FormulaC22H36Cl2N6O
Molecular Weight471.48 g/mol
Exact Mass470.23
IUPAC Name2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
SMILESCC1CN(c2cc(OC3CCCCC3)n3nc(C4CCCCC4)nc3n2)CCN1.Cl.Cl
InChIInChI=1S/C22H34N6O.2ClH/c1-16-15-27(13-12-23-16)19-14-20(29-18-10-6-3-7-11-18)28-22(24-19)25-21(26-28)17-8-4-2-5-9-17;;/h14,16-18,23H,2-13,15H2,1H3;2*1H
InChIKeyWBLDLMSRRVGHPH-UHFFFAOYSA-N
XLogP4.53
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
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
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-[[2-Cyclohexyl-7-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-(2-hydroxyethyl)amino]ethanol
CID 139819293

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The IUPAC name of 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride (CID 139819332) is 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride.
What is the SMILES notation for 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The canonical SMILES for 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride is CC1CN(c2cc(OC3CCCCC3)n3nc(C4CCCCC4)nc3n2)CCN1.Cl.Cl.
What is the InChIKey of 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
The InChIKey is WBLDLMSRRVGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.2ClH/c1-16-15-27(13-12-23-16)19-14-20(29-18-10-6-3-7-11-18)28-22(24-19)25-21(26-28)17-8-4-2-5-9-17;;/h14,16-18,23H,2-13,15H2,1H3;2*1H.
What are the key properties of 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride?
2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride has a molecular weight of 471.48 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride is sourced from PubChem (CID 139819332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).