2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C21H33N5O — CID 119837055

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)nc(C(C)C)n1
InChIInChI=1S/C21H33N5O/c1-14(2)21-22-15(3)10-19(24-21)25-6-8-26(9-7-25)20(27)13-16-11-17-4-5-18(12-16)23-17/h10,14,16-18,23H,4-9,11-13H2,1-3H3
InChIKeyXIHBDMNNBSBPAK-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.48
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 119837055) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID119837055
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)nc(C(C)C)n1
InChIInChI=1S/C21H33N5O/c1-14(2)21-22-15(3)10-19(24-21)25-6-8-26(9-7-25)20(27)13-16-11-17-4-5-18(12-16)23-17/h10,14,16-18,23H,4-9,11-13H2,1-3H3
InChIKeyXIHBDMNNBSBPAK-UHFFFAOYSA-N
XLogP2.48
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

3-hydroxy-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 154839417
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 154838458
(3aS,7aS)-2-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92855739
4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837026
(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 17404159
(1-aminocyclohexyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 119837069
3-(4-ethylphenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711927
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 51106955
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119827979
1-(5-chlorothiophen-2-yl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
CID 34307410
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42917862
2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953586

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 119837055) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)nc(C(C)C)n1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is XIHBDMNNBSBPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-14(2)21-22-15(3)10-19(24-21)25-6-8-26(9-7-25)20(27)13-16-11-17-4-5-18(12-16)23-17/h10,14,16-18,23H,4-9,11-13H2,1-3H3.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 371.53 g/mol, XLogP of 2.48, 4 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-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 119837055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).