3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine

C25H25N5O — CID 130427009

About 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine

3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine (PubChem CID 130427009) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
• PubChem CID: 130427009
• Molecular Formula: C25H25N5O
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.21
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
• SMILES: C=CCN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1
• InChI: InChI=1S/C25H25N5O/c1-2-14-29-15-6-7-20(17-29)30-25-23(16-26-18-27-25)24(28-30)19-10-12-22(13-11-19)31-21-8-4-3-5-9-21/h2-5,8-13,16,18,20H,1,6-7,14-15,17H2/t20-/m1/s1
• InChIKey: VCUWWHCPGXJYNZ-HXUWFJFHSA-N
• XLogP: 5.11
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine?

The IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine (CID 130427009) is 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine.

What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine?

The canonical SMILES for 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine is C=CCN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1.

What is the InChIKey of 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine?

The InChIKey is VCUWWHCPGXJYNZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25N5O/c1-2-14-29-15-6-7-20(17-29)30-25-23(16-26-18-27-25)24(28-30)19-10-12-22(13-11-19)31-21-8-4-3-5-9-21/h2-5,8-13,16,18,20H,1,6-7,14-15,17H2/t20-/m1/s1.

What are the key properties of 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine?

3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 411.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 130427009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).