[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone

C26H19F5N8O2 — CID 118494411

About [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone

[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone (PubChem CID 118494411) has the molecular formula C26H19F5N8O2 and a molecular weight of 570.48 g/mol. Its IUPAC name is [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone
• PubChem CID: 118494411
• Molecular Formula: C26H19F5N8O2
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.16
• IUPAC Name: [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCCN(C(=O)c2cnc[nH]2)C1
• InChI: InChI=1S/C26H19F5N8O2/c27-15-6-13(41-23-20(30)16(28)7-17(29)21(23)31)3-4-14(15)22-19-24(32)35-11-36-25(19)39(37-22)12-2-1-5-38(9-12)26(40)18-8-33-10-34-18/h3-4,6-8,10-12H,1-2,5,9H2,(H,33,34)(H2,32,35,36)
• InChIKey: YDQWYCHLLYYKOA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone?

The IUPAC name of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone (CID 118494411) is [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone.

What is the SMILES notation for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone?

The canonical SMILES for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCCN(C(=O)c2cnc[nH]2)C1.

What is the InChIKey of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone?

The InChIKey is YDQWYCHLLYYKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N8O2/c27-15-6-13(41-23-20(30)16(28)7-17(29)21(23)31)3-4-14(15)22-19-24(32)35-11-36-25(19)39(37-22)12-2-1-5-38(9-12)26(40)18-8-33-10-34-18/h3-4,6-8,10-12H,1-2,5,9H2,(H,33,34)(H2,32,35,36).

What are the key properties of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone?

[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone has a molecular weight of 570.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone is sourced from PubChem (CID 118494411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).