2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride

C17H27Cl2N5O — CID 119827979

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H25N5O.2ClH/c23-16(12-13-10-14-2-3-15(11-13)20-14)21-6-8-22(9-7-21)17-18-4-1-5-19-17;;/h1,4-5,13-15,20H,2-3,6-12H2;2*1H
InChIKeySUBHEHXHKHVYCT-UHFFFAOYSA-N
MW388.34 g/mol
LogP1.89
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 119827979) has the molecular formula C17H27Cl2N5O and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID119827979
Molecular FormulaC17H27Cl2N5O
Molecular Weight388.34 g/mol
Exact Mass387.16
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H25N5O.2ClH/c23-16(12-13-10-14-2-3-15(11-13)20-14)21-6-8-22(9-7-21)17-18-4-1-5-19-17;;/h1,4-5,13-15,20H,2-3,6-12H2;2*1H
InChIKeySUBHEHXHKHVYCT-UHFFFAOYSA-N
XLogP1.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119827516
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860795
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826752
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 79607332
2-[(1R)-cyclopent-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39965110
1-(4-acetyl-1,4-diazepan-1-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 79610796
(3S,4aR,8aS)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 2034568
(5S)-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]imidazolidine-2,4-dione
CID 99929142
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanone
CID 119895033

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride (CID 119827979) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is SUBHEHXHKHVYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.2ClH/c23-16(12-13-10-14-2-3-15(11-13)20-14)21-6-8-22(9-7-21)17-18-4-1-5-19-17;;/h1,4-5,13-15,20H,2-3,6-12H2;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 388.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119827979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).