1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione

C27H19F5N6O3 — CID 118494273

About 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione

1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 118494273) has the molecular formula C27H19F5N6O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione
• PubChem CID: 118494273
• Molecular Formula: C27H19F5N6O3
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.14
• IUPAC Name: 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCC(N2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C27H19F5N6O3/c28-16-9-14(41-25-22(31)17(29)10-18(30)23(25)32)5-6-15(16)24-21-26(33)34-11-35-27(21)38(36-24)13-3-1-12(2-4-13)37-19(39)7-8-20(37)40/h5-13H,1-4H2,(H2,33,34,35)
• InChIKey: FRORLEGKKRFHPO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• 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	4.97
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione (CID 118494273) is 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCC(N2C(=O)C=CC2=O)CC1.

What is the InChIKey of 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione?

The InChIKey is FRORLEGKKRFHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N6O3/c28-16-9-14(41-25-22(31)17(29)10-18(30)23(25)32)5-6-15(16)24-21-26(33)34-11-35-27(21)38(36-24)13-3-1-12(2-4-13)37-19(39)7-8-20(37)40/h5-13H,1-4H2,(H2,33,34,35).

What are the key properties of 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione?

1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 570.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 118494273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).