3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile

C26H23F2N7O — CID 158776227

About 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile

3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile (PubChem CID 158776227) has the molecular formula C26H23F2N7O and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile
• PubChem CID: 158776227
• Molecular Formula: C26H23F2N7O
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.19
• IUPAC Name: 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile
• SMILES: N#CN1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H23F2N7O/c27-18-8-9-21(28)20(12-18)22(36)10-5-16-3-6-17(7-4-16)24-23-25(30)31-15-32-26(23)35(33-24)19-2-1-11-34(13-19)14-29/h3-4,6-9,12,15,19H,1-2,5,10-11,13H2,(H2,30,31,32)
• InChIKey: WFWZVBCQUQSLTB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 113.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile?

The IUPAC name of 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile (CID 158776227) is 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile.

What is the SMILES notation for 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile?

The canonical SMILES for 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile is N#CN1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile?

The InChIKey is WFWZVBCQUQSLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O/c27-18-8-9-21(28)20(12-18)22(36)10-5-16-3-6-17(7-4-16)24-23-25(30)31-15-32-26(23)35(33-24)19-2-1-11-34(13-19)14-29/h3-4,6-9,12,15,19H,1-2,5,10-11,13H2,(H2,30,31,32).

What are the key properties of 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile?

3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile has a molecular weight of 487.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[4-[3-(2,5-difluorophenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 158776227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).