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

C25H31FN6O3S — CID 91035234

IUPACN-(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
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CCC(c3nnc(C(C)C)o3)CC1CC2
InChIInChI=1S/C25H31FN6O3S/c1-14(2)24-30-31-25(35-24)16-5-6-17-7-8-18(11-16)32(17)23-15(3)22(27-13-28-23)29-21-10-9-19(12-20(21)26)36(4,33)34/h9-10,12-14,16-18H,5-8,11H2,1-4H3,(H,27,28,29)
InChIKeyREOWGVQNCBRVBH-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.88
Rot. Bonds6

About 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

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 (PubChem CID 91035234) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID91035234
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC NameN-(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
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CCC(c3nnc(C(C)C)o3)CC1CC2
InChIInChI=1S/C25H31FN6O3S/c1-14(2)24-30-31-25(35-24)16-5-6-17-7-8-18(11-16)32(17)23-15(3)22(27-13-28-23)29-21-10-9-19(12-20(21)26)36(4,33)34/h9-10,12-14,16-18H,5-8,11H2,1-4H3,(H,27,28,29)
InChIKeyREOWGVQNCBRVBH-UHFFFAOYSA-N
XLogP4.88
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-propan-2-ylpyrimidin-4-amine
CID 58061798
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
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-propan-2-yloxypyrimidin-4-amine
CID 58061796
[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
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-[[(1R,5S)-9-(3,3,3-trifluoro-2-methylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 157364433
6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine
CID 58414906
[4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174532243
(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414589
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine
CID 58414503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CCC(c3nnc(C(C)C)o3)CC1CC2.
What is the InChIKey of 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?
The InChIKey is REOWGVQNCBRVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-14(2)24-30-31-25(35-24)16-5-6-17-7-8-18(11-16)32(17)23-15(3)22(27-13-28-23)29-21-10-9-19(12-20(21)26)36(4,33)34/h9-10,12-14,16-18H,5-8,11H2,1-4H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 514.63 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91035234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).