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

C23H28F4N4O4S — CID 157364433

About 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

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 (PubChem CID 157364433) has the molecular formula C23H28F4N4O4S and a molecular weight of 532.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157364433
• Molecular Formula: C23H28F4N4O4S
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.18
• IUPAC Name: 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
• SMILES: Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C[C@H]2COC[C@@H](C1)N2CC(C)C(F)(F)F
• InChI: InChI=1S/C23H28F4N4O4S/c1-13(23(25,26)27)9-31-15-6-17(7-16(31)11-34-10-15)35-22-14(2)21(28-12-29-22)30-20-5-4-18(8-19(20)24)36(3,32)33/h4-5,8,12-13,15-17H,6-7,9-11H2,1-3H3,(H,28,29,30)/t13?,15-,16+,17?
• InChIKey: BJABGKNQDVFPRO-JOHJCKIYSA-N
• XLogP: 3.88
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C[C@H]2COC[C@@H](C1)N2CC(C)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is BJABGKNQDVFPRO-JOHJCKIYSA-N. The full InChI is InChI=1S/C23H28F4N4O4S/c1-13(23(25,26)27)9-31-15-6-17(7-16(31)11-34-10-15)35-22-14(2)21(28-12-29-22)30-20-5-4-18(8-19(20)24)36(3,32)33/h4-5,8,12-13,15-17H,6-7,9-11H2,1-3H3,(H,28,29,30)/t13?,15-,16+,17?.

What are the key properties of 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?

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 has a molecular weight of 532.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157364433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).