1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one

C26H27FN8O2 — CID 77261320

About 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one

1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one (PubChem CID 77261320) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one
• PubChem CID: 77261320
• Molecular Formula: C26H27FN8O2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one
• SMILES: CC(=O)c1c(C2CC3CCC(C2)N3C(=O)C(C)F)nc2c(-c3ccc(-c4ncc[nH]4)nc3)cnn2c1N
• InChI: InChI=1S/C26H27FN8O2/c1-13(27)26(37)34-17-4-5-18(34)10-16(9-17)22-21(14(2)36)23(28)35-25(33-22)19(12-32-35)15-3-6-20(31-11-15)24-29-7-8-30-24/h3,6-8,11-13,16-18H,4-5,9-10,28H2,1-2H3,(H,29,30)
• InChIKey: MRUJGABSHIMCNV-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one?

The IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one (CID 77261320) is 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one.

What is the SMILES notation for 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one?

The canonical SMILES for 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)C(C)F)nc2c(-c3ccc(-c4ncc[nH]4)nc3)cnn2c1N.

What is the InChIKey of 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one?

The InChIKey is MRUJGABSHIMCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-13(27)26(37)34-17-4-5-18(34)10-16(9-17)22-21(14(2)36)23(28)35-25(33-22)19(12-32-35)15-3-6-20(31-11-15)24-29-7-8-30-24/h3,6-8,11-13,16-18H,4-5,9-10,28H2,1-2H3,(H,29,30).

What are the key properties of 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one?

1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one has a molecular weight of 502.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one is sourced from PubChem (CID 77261320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).