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

C30H28N6O — CID 46880015

IUPAC3-[7-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N[C@@H]5CN6CCC5CC6)cc4)ccnc23)c1
InChIInChI=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-/m1/s1
InChIKeyGMJUHMVIMKBELC-AREMUKBSSA-N
MW488.60 g/mol
LogP5.34
Rot. Bonds5

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

3-[7-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 46880015) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[7-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[7-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID46880015
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name3-[7-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N[C@@H]5CN6CCC5CC6)cc4)ccnc23)c1
InChIInChI=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-/m1/s1
InChIKeyGMJUHMVIMKBELC-AREMUKBSSA-N
XLogP5.34
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[[(3S)-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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 46880015) is 3-[7-[4-[[(3S)-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-[[(3S)-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-[[(3S)-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-[[(3S)-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-AREMUKBSSA-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-/m1/s1.
What are the key properties of 3-[7-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
3-[7-[4-[[(3S)-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-[[(3S)-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 46880015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).