5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride

C23H34Cl2N6O2 — CID 139819375

IUPAC5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride
SMILESCC1CN(c2cc(OCC3CCCCC3)nc3nc(-c4ccccc4)nn23)CCN1.Cl.Cl.O
InChIInChI=1S/C23H30N6O.2ClH.H2O/c1-17-15-28(13-12-24-17)21-14-20(30-16-18-8-4-2-5-9-18)25-23-26-22(27-29(21)23)19-10-6-3-7-11-19;;;/h3,6-7,10-11,14,17-18,24H,2,4-5,8-9,12-13,15-16H2,1H3;2*1H;1H2
InChIKeyXQCMKHUFJGBIDX-UHFFFAOYSA-N
MW497.47 g/mol
LogP3.57
Rot. Bonds5

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

5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride (PubChem CID 139819375) has the molecular formula C23H34Cl2N6O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride.

Molecular Properties

Compound Name5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride
PubChem CID139819375
Molecular FormulaC23H34Cl2N6O2
Molecular Weight497.47 g/mol
Exact Mass496.21
IUPAC Name5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride
SMILESCC1CN(c2cc(OCC3CCCCC3)nc3nc(-c4ccccc4)nn23)CCN1.Cl.Cl.O
InChIInChI=1S/C23H30N6O.2ClH.H2O/c1-17-15-28(13-12-24-17)21-14-20(30-16-18-8-4-2-5-9-18)25-23-26-22(27-29(21)23)19-10-6-3-7-11-19;;;/h3,6-7,10-11,14,17-18,24H,2,4-5,8-9,12-13,15-16H2,1H3;2*1H;1H2
InChIKeyXQCMKHUFJGBIDX-UHFFFAOYSA-N
XLogP3.57
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride?
The IUPAC name of 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride (CID 139819375) is 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride.
What is the SMILES notation for 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride?
The canonical SMILES for 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride is CC1CN(c2cc(OCC3CCCCC3)nc3nc(-c4ccccc4)nn23)CCN1.Cl.Cl.O.
What is the InChIKey of 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride?
The InChIKey is XQCMKHUFJGBIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O.2ClH.H2O/c1-17-15-28(13-12-24-17)21-14-20(30-16-18-8-4-2-5-9-18)25-23-26-22(27-29(21)23)19-10-6-3-7-11-19;;;/h3,6-7,10-11,14,17-18,24H,2,4-5,8-9,12-13,15-16H2,1H3;2*1H;1H2.
What are the key properties of 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride?
5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride has a molecular weight of 497.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride is sourced from PubChem (CID 139819375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).