1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C25H27N7O3S2 — CID 77261211

About 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 77261211) has the molecular formula C25H27N7O3S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• PubChem CID: 77261211
• Molecular Formula: C25H27N7O3S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• SMILES: CC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5csc(C)n5)nc4)cnn3c(N)c1S(C)(=O)=O)C2
• InChI: InChI=1S/C25H27N7O3S2/c1-13-29-21(12-36-13)20-7-4-15(10-27-20)19-11-28-32-24(26)23(37(3,34)35)22(30-25(19)32)16-8-17-5-6-18(9-16)31(17)14(2)33/h4,7,10-12,16-18H,5-6,8-9,26H2,1-3H3
• InChIKey: FRRVQQWXFLUZSI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 136.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The IUPAC name of 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 77261211) is 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

What is the SMILES notation for 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The canonical SMILES for 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5csc(C)n5)nc4)cnn3c(N)c1S(C)(=O)=O)C2.

What is the InChIKey of 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The InChIKey is FRRVQQWXFLUZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S2/c1-13-29-21(12-36-13)20-7-4-15(10-27-20)19-11-28-32-24(26)23(37(3,34)35)22(30-25(19)32)16-8-17-5-6-18(9-16)31(17)14(2)33/h4,7,10-12,16-18H,5-6,8-9,26H2,1-3H3.

What are the key properties of 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 537.67 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 77261211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).