N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride

C19H33Cl2N7O — CID 139819340

IUPACN,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride
SMILESCCN(CC)c1cc(N2CCNC(C)C2)n2nc(C3CCOCC3)nc2n1.Cl.Cl
InChIInChI=1S/C19H31N7O.2ClH/c1-4-24(5-2)16-12-17(25-9-8-20-14(3)13-25)26-19(21-16)22-18(23-26)15-6-10-27-11-7-15;;/h12,14-15,20H,4-11,13H2,1-3H3;2*1H
InChIKeyMMQMJEQSTAUJAR-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.51
Rot. Bonds5

About N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride

N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride (PubChem CID 139819340) has the molecular formula C19H33Cl2N7O and a molecular weight of 446.43 g/mol. Its IUPAC name is N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride.

Molecular Properties

Compound NameN,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride
PubChem CID139819340
Molecular FormulaC19H33Cl2N7O
Molecular Weight446.43 g/mol
Exact Mass445.21
IUPAC NameN,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride
SMILESCCN(CC)c1cc(N2CCNC(C)C2)n2nc(C3CCOCC3)nc2n1.Cl.Cl
InChIInChI=1S/C19H31N7O.2ClH/c1-4-24(5-2)16-12-17(25-9-8-20-14(3)13-25)26-19(21-16)22-18(23-26)15-6-10-27-11-7-15;;/h12,14-15,20H,4-11,13H2,1-3H3;2*1H
InChIKeyMMQMJEQSTAUJAR-UHFFFAOYSA-N
XLogP2.51
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride with MolForge

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Related Compounds

2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139819380
2-cyclohexyl-5,7-di(piperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139819312
5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride
CID 139819375
4-ethyl-2-[(3S)-3-methylpiperazin-1-yl]-1,3-thiazole
CID 94905443
2-cyclopropyl-4-(oxan-4-yl)-6-piperazin-1-ylpyrimidine
CID 163346691
5-(3-methylpiperazin-1-yl)-3-propyl-1,2,4-thiadiazole
CID 65271904
2-cyclopropyl-N,N-diethyl-6-hydrazinylpyrimidin-4-amine
CID 80968922
3-methyl-1-(oxolan-3-ylmethylsulfonyl)piperazine
CID 119981822
4-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine;hydrochloride
CID 119981794
1-[1-methyl-5-(oxan-4-yl)pyrazol-3-yl]piperazine
CID 116825936
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]urea
CID 66585993

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride?
The IUPAC name of N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride (CID 139819340) is N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride.
What is the SMILES notation for N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride?
The canonical SMILES for N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride is CCN(CC)c1cc(N2CCNC(C)C2)n2nc(C3CCOCC3)nc2n1.Cl.Cl.
What is the InChIKey of N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride?
The InChIKey is MMQMJEQSTAUJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O.2ClH/c1-4-24(5-2)16-12-17(25-9-8-20-14(3)13-25)26-19(21-16)22-18(23-26)15-6-10-27-11-7-15;;/h12,14-15,20H,4-11,13H2,1-3H3;2*1H.
What are the key properties of N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride?
N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride has a molecular weight of 446.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride is sourced from PubChem (CID 139819340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).