2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride

C22H40Cl3N7O2 — CID 139819266

IUPAC2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride
SMILESCC1CN(c2cc(OC3CCN(C)CC3)nc3nc(C4CCCCC4)nn23)CCN1.Cl.Cl.Cl.O
InChIInChI=1S/C22H35N7O.3ClH.H2O/c1-16-15-28(13-10-23-16)20-14-19(30-18-8-11-27(2)12-9-18)24-22-25-21(26-29(20)22)17-6-4-3-5-7-17;;;;/h14,16-18,23H,3-13,15H2,1-2H3;3*1H;1H2
InChIKeyKTBRUWLMKUAAGU-UHFFFAOYSA-N
MW540.97 g/mol
LogP2.88
Rot. Bonds4

About 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride

2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride (PubChem CID 139819266) has the molecular formula C22H40Cl3N7O2 and a molecular weight of 540.97 g/mol. Its IUPAC name is 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride
PubChem CID139819266
Molecular FormulaC22H40Cl3N7O2
Molecular Weight540.97 g/mol
Exact Mass539.23
IUPAC Name2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride
SMILESCC1CN(c2cc(OC3CCN(C)CC3)nc3nc(C4CCCCC4)nn23)CCN1.Cl.Cl.Cl.O
InChIInChI=1S/C22H35N7O.3ClH.H2O/c1-16-15-28(13-10-23-16)20-14-19(30-18-8-11-27(2)12-9-18)24-22-25-21(26-29(20)22)17-6-4-3-5-7-17;;;;/h14,16-18,23H,3-13,15H2,1-2H3;3*1H;1H2
InChIKeyKTBRUWLMKUAAGU-UHFFFAOYSA-N
XLogP2.88
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.97
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-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-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride?
The IUPAC name of 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) is 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride.
What is the SMILES notation for 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride?
The canonical SMILES for 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride is CC1CN(c2cc(OC3CCN(C)CC3)nc3nc(C4CCCCC4)nn23)CCN1.Cl.Cl.Cl.O.
What is the InChIKey of 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride?
The InChIKey is KTBRUWLMKUAAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O.3ClH.H2O/c1-16-15-28(13-10-23-16)20-14-19(30-18-8-11-27(2)12-9-18)24-22-25-21(26-29(20)22)17-6-4-3-5-7-17;;;;/h14,16-18,23H,3-13,15H2,1-2H3;3*1H;1H2.
What are the key properties of 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride?
2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride has a molecular weight of 540.97 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-(1-methylpiperidin-4-yl)oxy-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;trihydrochloride is sourced from PubChem (CID 139819266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).