5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine

C24H30N6O3S — CID 46835936

IUPAC5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2)ncnc1N1C2CCC1CC(c1nc(C(C)C)no1)C2
InChIInChI=1S/C24H30N6O3S/c1-14(2)21-28-24(33-29-21)16-11-18-7-8-19(12-16)30(18)23-15(3)22(25-13-26-23)27-17-5-9-20(10-6-17)34(4,31)32/h5-6,9-10,13-14,16,18-19H,7-8,11-12H2,1-4H3,(H,25,26,27)
InChIKeyUPXOGGUKSUABQK-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.35
Rot. Bonds6

About 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine

5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine (PubChem CID 46835936) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine
PubChem CID46835936
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2)ncnc1N1C2CCC1CC(c1nc(C(C)C)no1)C2
InChIInChI=1S/C24H30N6O3S/c1-14(2)21-28-24(33-29-21)16-11-18-7-8-19(12-16)30(18)23-15(3)22(25-13-26-23)27-17-5-9-20(10-6-17)34(4,31)32/h5-6,9-10,13-14,16,18-19H,7-8,11-12H2,1-4H3,(H,25,26,27)
InChIKeyUPXOGGUKSUABQK-UHFFFAOYSA-N
XLogP4.35
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine with MolForge

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Related Compounds

5-[8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46836084
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-[(2S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-amine
CID 46836074
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-9-azabicyclo[4.2.1]nonan-9-yl]pyrimidin-4-amine
CID 91035234
[4-(2-fluoro-4-methylsulfonylanilino)-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-5-yl]-dioxidoazanium
CID 163556272
6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 25053111
5-[4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 44514990
6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 87931301
5-(1-cyclopropylsulfonylazetidin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 121098870
5-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 121098877
5-[1-[5-(4-methylsulfonylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 131985115
5-(1-imidazo[1,2-a]pyridin-3-ylsulfonylpiperidin-4-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 138809822
(Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine
CID 46847399

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine?
The IUPAC name of 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine (CID 46835936) is 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine is Cc1c(Nc2ccc(S(C)(=O)=O)cc2)ncnc1N1C2CCC1CC(c1nc(C(C)C)no1)C2.
What is the InChIKey of 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine?
The InChIKey is UPXOGGUKSUABQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-14(2)21-28-24(33-29-21)16-11-18-7-8-19(12-16)30(18)23-15(3)22(25-13-26-23)27-17-5-9-20(10-6-17)34(4,31)32/h5-6,9-10,13-14,16,18-19H,7-8,11-12H2,1-4H3,(H,25,26,27).
What are the key properties of 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine?
5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine has a molecular weight of 482.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-methylsulfonylphenyl)-6-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-4-amine is sourced from PubChem (CID 46835936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).