1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

C28H30N6O4S — CID 71115586

About 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (PubChem CID 71115586) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
• PubChem CID: 71115586
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
• SMILES: CC(O)C(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2
• InChI: InChI=1S/C28H30N6O4S/c1-16(35)28(36)33-20-9-10-21(33)13-19(12-20)24-25(39(2,37)38)26(29)34-27(32-24)22(15-31-34)18-8-11-23(30-14-18)17-6-4-3-5-7-17/h3-8,11,14-16,19-21,35H,9-10,12-13,29H2,1-2H3/t16?,19?,20-,21+
• InChIKey: VWEWICWHZYHOEW-LYEIGVQKSA-N
• XLogP: 3.06
• TPSA: 143.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?

The IUPAC name of 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (CID 71115586) is 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?

The canonical SMILES for 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is CC(O)C(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2.

What is the InChIKey of 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?

The InChIKey is VWEWICWHZYHOEW-LYEIGVQKSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-16(35)28(36)33-20-9-10-21(33)13-19(12-20)24-25(39(2,37)38)26(29)34-27(32-24)22(15-31-34)18-8-11-23(30-14-18)17-6-4-3-5-7-17/h3-8,11,14-16,19-21,35H,9-10,12-13,29H2,1-2H3/t16?,19?,20-,21+.

What are the key properties of 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?

1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one has a molecular weight of 546.65 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 71115586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).