3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H22F4N6O3S — CID 164941159

About 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164941159) has the molecular formula C28H22F4N6O3S and a molecular weight of 598.58 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 164941159
• Molecular Formula: C28H22F4N6O3S
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.14
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(S(=O)(=O)c2cc(F)c(F)c(F)c2F)C1
• InChI: InChI=1S/C28H22F4N6O3S/c29-20-13-21(24(31)25(32)23(20)30)42(39,40)37-12-4-5-17(14-37)38-28-22(27(33)34-15-35-28)26(36-38)16-8-10-19(11-9-16)41-18-6-2-1-3-7-18/h1-3,6-11,13,15,17H,4-5,12,14H2,(H2,33,34,35)
• InChIKey: IZNFPKDDPKNAAQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 164941159) is 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(S(=O)(=O)c2cc(F)c(F)c(F)c2F)C1.

What is the InChIKey of 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is IZNFPKDDPKNAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O3S/c29-20-13-21(24(31)25(32)23(20)30)42(39,40)37-12-4-5-17(14-37)38-28-22(27(33)34-15-35-28)26(36-38)16-8-10-19(11-9-16)41-18-6-2-1-3-7-18/h1-3,6-11,13,15,17H,4-5,12,14H2,(H2,33,34,35).

What are the key properties of 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 598.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenoxyphenyl)-1-[1-(2,3,4,5-tetrafluorophenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164941159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).