2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride

C21H36Cl3N7O — CID 139819262

IUPAC2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride
SMILESCN1CCN(c2cc(OC3CCNCC3)nc3nc(C4CCCCC4)nn23)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H33N7O.3ClH/c1-26-11-13-27(14-12-26)19-15-18(29-17-7-9-22-10-8-17)23-21-24-20(25-28(19)21)16-5-3-2-4-6-16;;;/h15-17,22H,2-14H2,1H3;3*1H
InChIKeyDLKRPBIQGFBEGH-UHFFFAOYSA-N
MW508.93 g/mol
LogP3.32
Rot. Bonds4

About 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride

2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride (PubChem CID 139819262) has the molecular formula C21H36Cl3N7O and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride
PubChem CID139819262
Molecular FormulaC21H36Cl3N7O
Molecular Weight508.93 g/mol
Exact Mass507.20
IUPAC Name2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride
SMILESCN1CCN(c2cc(OC3CCNCC3)nc3nc(C4CCCCC4)nn23)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H33N7O.3ClH/c1-26-11-13-27(14-12-26)19-15-18(29-17-7-9-22-10-8-17)23-21-24-20(25-28(19)21)16-5-3-2-4-6-16;;;/h15-17,22H,2-14H2,1H3;3*1H
InChIKeyDLKRPBIQGFBEGH-UHFFFAOYSA-N
XLogP3.32
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 53.32
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-(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-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride?
The IUPAC name of 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride (CID 139819262) is 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride.
What is the SMILES notation for 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride?
The canonical SMILES for 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride is CN1CCN(c2cc(OC3CCNCC3)nc3nc(C4CCCCC4)nn23)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride?
The InChIKey is DLKRPBIQGFBEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O.3ClH/c1-26-11-13-27(14-12-26)19-15-18(29-17-7-9-22-10-8-17)23-21-24-20(25-28(19)21)16-5-3-2-4-6-16;;;/h15-17,22H,2-14H2,1H3;3*1H.
What are the key properties of 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride?
2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride has a molecular weight of 508.93 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-(4-methylpiperazin-1-yl)-5-piperidin-4-yloxy-[1,2,4]triazolo[1,5-a]pyrimidine;trihydrochloride is sourced from PubChem (CID 139819262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).