3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile

C25H24N6 — CID 118665023

About 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile

3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile (PubChem CID 118665023) has the molecular formula C25H24N6 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
• PubChem CID: 118665023
• Molecular Formula: C25H24N6
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.21
• IUPAC Name: 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
• SMILES: C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc(C#N)c4)cnn3c2)cc1
• InChI: InChI=1S/C25H24N6/c1-17-12-27-13-18(2)31(17)23-8-6-20(7-9-23)22-14-28-25-24(15-29-30(25)16-22)21-5-3-4-19(10-21)11-26/h3-10,14-18,27H,12-13H2,1-2H3/t17-,18+
• InChIKey: MEZAUFHCZXRAGS-HDICACEKSA-N
• XLogP: 4.12
• TPSA: 69.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile?

The IUPAC name of 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile (CID 118665023) is 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile.

What is the SMILES notation for 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile?

The canonical SMILES for 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile is C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc(C#N)c4)cnn3c2)cc1.

What is the InChIKey of 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile?

The InChIKey is MEZAUFHCZXRAGS-HDICACEKSA-N. The full InChI is InChI=1S/C25H24N6/c1-17-12-27-13-18(2)31(17)23-8-6-20(7-9-23)22-14-28-25-24(15-29-30(25)16-22)21-5-3-4-19(10-21)11-26/h3-10,14-18,27H,12-13H2,1-2H3/t17-,18+.

What are the key properties of 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile?

3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile has a molecular weight of 408.51 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 118665023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).