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

C24H29FN6O3S — CID 46836074

About 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

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 (PubChem CID 46836074) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 46836074
• Molecular Formula: C24H29FN6O3S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.20
• IUPAC Name: 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
• SMILES: Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CCC1[C@H](Cc1nc(C(C)C)no1)C2
• InChI: InChI=1S/C24H29FN6O3S/c1-13(2)22-29-21(34-30-22)10-15-9-16-5-8-20(15)31(16)24-14(3)23(26-12-27-24)28-19-7-6-17(11-18(19)25)35(4,32)33/h6-7,11-13,15-16,20H,5,8-10H2,1-4H3,(H,26,27,28)/t15-,16?,20?/m0/s1
• InChIKey: APLOZMGKBYIKMW-SHPPYHEDSA-N
• XLogP: 4.18
• TPSA: 114.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CCC1[C@H](Cc1nc(C(C)C)no1)C2.

What is the InChIKey of 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?

The InChIKey is APLOZMGKBYIKMW-SHPPYHEDSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-13(2)22-29-21(34-30-22)10-15-9-16-5-8-20(15)31(16)24-14(3)23(26-12-27-24)28-19-7-6-17(11-18(19)25)35(4,32)33/h6-7,11-13,15-16,20H,5,8-10H2,1-4H3,(H,26,27,28)/t15-,16?,20?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 500.60 g/mol, XLogP of 4.18, 7 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-[(2S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-amine is sourced from PubChem (CID 46836074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).