3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol

C30H28N6O — CID 46880074

About 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol

3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 46880074) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

• Compound Name: 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
• PubChem CID: 46880074
• Molecular Formula: C30H28N6O
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.23
• IUPAC Name: 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
• SMILES: Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N[C@H]5CN6CCC5CC6)cc4)ccnc23)c1
• InChI: InChI=1S/C30H28N6O/c37-25-3-1-2-23(18-25)28-29(22-8-13-31-14-9-22)34-36-27(10-15-32-30(28)36)21-4-6-24(7-5-21)33-26-19-35-16-11-20(26)12-17-35/h1-10,13-15,18,20,26,33,37H,11-12,16-17,19H2/t26-/m0/s1
• InChIKey: GMJUHMVIMKBELC-SANMLTNESA-N
• XLogP: 5.34
• TPSA: 78.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?

The IUPAC name of 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 46880074) is 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.

What is the SMILES notation for 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?

The canonical SMILES for 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol is Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N[C@H]5CN6CCC5CC6)cc4)ccnc23)c1.

What is the InChIKey of 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?

The InChIKey is GMJUHMVIMKBELC-SANMLTNESA-N. The full InChI is InChI=1S/C30H28N6O/c37-25-3-1-2-23(18-25)28-29(22-8-13-31-14-9-22)34-36-27(10-15-32-30(28)36)21-4-6-24(7-5-21)33-26-19-35-16-11-20(26)12-17-35/h1-10,13-15,18,20,26,33,37H,11-12,16-17,19H2/t26-/m0/s1.

What are the key properties of 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?

3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 488.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 46880074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).