2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide

C29H23F4N7O4S — CID 169100115

About 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide

2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide (PubChem CID 169100115) has the molecular formula C29H23F4N7O4S and a molecular weight of 641.61 g/mol. Its IUPAC name is 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide
• PubChem CID: 169100115
• Molecular Formula: C29H23F4N7O4S
• Molecular Weight: 641.61 g/mol
• Exact Mass: 641.15
• IUPAC Name: 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)C1
• InChI: InChI=1S/C29H23F4N7O4S/c30-21-19(26(45(35,42)43)24(33)23(32)22(21)31)29(41)39-12-4-5-16(13-39)40-28-20(27(34)36-14-37-28)25(38-40)15-8-10-18(11-9-15)44-17-6-2-1-3-7-17/h1-3,6-11,14,16H,4-5,12-13H2,(H2,34,36,37)(H2,35,42,43)/t16-/m1/s1
• InChIKey: AASCNMWUKBMNDH-MRXNPFEDSA-N
• XLogP: 4.55
• TPSA: 159.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide?

The IUPAC name of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide (CID 169100115) is 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide.

What is the SMILES notation for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide?

The canonical SMILES for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)C1.

What is the InChIKey of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide?

The InChIKey is AASCNMWUKBMNDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H23F4N7O4S/c30-21-19(26(45(35,42)43)24(33)23(32)22(21)31)29(41)39-12-4-5-16(13-39)40-28-20(27(34)36-14-37-28)25(38-40)15-8-10-18(11-9-15)44-17-6-2-1-3-7-17/h1-3,6-11,14,16H,4-5,12-13H2,(H2,34,36,37)(H2,35,42,43)/t16-/m1/s1.

What are the key properties of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide?

2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 641.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3,4,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 169100115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).