4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride

C22H38Cl3N7O2 — CID 139819221

IUPAC4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride
SMILESCC1CN(c2cc(OCCN3CCOCC3)nc3nc(C4CCCCC4)nn23)CCN1.Cl.Cl.Cl
InChIInChI=1S/C22H35N7O2.3ClH/c1-17-16-28(8-7-23-17)20-15-19(31-14-11-27-9-12-30-13-10-27)24-22-25-21(26-29(20)22)18-5-3-2-4-6-18;;;/h15,17-18,23H,2-14,16H2,1H3;3*1H
InChIKeyPXPNSQABJGNDSY-UHFFFAOYSA-N
MW538.95 g/mol
LogP2.95
Rot. Bonds6

About 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride

4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride (PubChem CID 139819221) has the molecular formula C22H38Cl3N7O2 and a molecular weight of 538.95 g/mol. Its IUPAC name is 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride.

Molecular Properties

Compound Name4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride
PubChem CID139819221
Molecular FormulaC22H38Cl3N7O2
Molecular Weight538.95 g/mol
Exact Mass537.22
IUPAC Name4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride
SMILESCC1CN(c2cc(OCCN3CCOCC3)nc3nc(C4CCCCC4)nn23)CCN1.Cl.Cl.Cl
InChIInChI=1S/C22H35N7O2.3ClH/c1-17-16-28(8-7-23-17)20-15-19(31-14-11-27-9-12-30-13-10-27)24-22-25-21(26-29(20)22)18-5-3-2-4-6-18;;;/h15,17-18,23H,2-14,16H2,1H3;3*1H
InChIKeyPXPNSQABJGNDSY-UHFFFAOYSA-N
XLogP2.95
TPSA80.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride with MolForge

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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-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
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
2-Cyclohexyl-7-cyclohexyloxy-5-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;dihydrochloride
CID 139819332

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride?
The IUPAC name of 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) is 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride.
What is the SMILES notation for 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride?
The canonical SMILES for 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride is CC1CN(c2cc(OCCN3CCOCC3)nc3nc(C4CCCCC4)nn23)CCN1.Cl.Cl.Cl.
What is the InChIKey of 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride?
The InChIKey is PXPNSQABJGNDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O2.3ClH/c1-17-16-28(8-7-23-17)20-15-19(31-14-11-27-9-12-30-13-10-27)24-22-25-21(26-29(20)22)18-5-3-2-4-6-18;;;/h15,17-18,23H,2-14,16H2,1H3;3*1H.
What are the key properties of 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride?
4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride has a molecular weight of 538.95 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-cyclohexyl-7-(3-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]oxy]ethyl]morpholine;trihydrochloride is sourced from PubChem (CID 139819221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).