1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C28H29FN6O4S — CID 123771328

About 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 123771328) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• PubChem CID: 123771328
• Molecular Formula: C28H29FN6O4S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.20
• IUPAC Name: 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• SMILES: COc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)=O)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1F
• InChI: InChI=1S/C28H29FN6O4S/c1-39-23-8-4-15(11-21(23)29)22-7-3-16(12-31-22)20-13-32-35-27(30)26(40(2)38)25(33-28(20)35)17-9-18-5-6-19(10-17)34(18)24(37)14-36/h3-4,7-8,11-13,17-19,36H,5-6,9-10,14,30H2,1-2H3
• InChIKey: YHZXWRBPIFODGG-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 135.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The IUPAC name of 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 123771328) is 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)=O)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1F.

What is the InChIKey of 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The InChIKey is YHZXWRBPIFODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-39-23-8-4-15(11-21(23)29)22-7-3-16(12-31-22)20-13-32-35-27(30)26(40(2)38)25(33-28(20)35)17-9-18-5-6-19(10-17)34(18)24(37)14-36/h3-4,7-8,11-13,17-19,36H,5-6,9-10,14,30H2,1-2H3.

What are the key properties of 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 564.64 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfinylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 123771328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).