3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H50FN9O6 — CID 165137334

About 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165137334) has the molecular formula C43H50FN9O6 and a molecular weight of 807.93 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165137334
• Molecular Formula: C43H50FN9O6
• Molecular Weight: 807.93 g/mol
• Exact Mass: 807.39
• IUPAC Name: 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(Oc2cc3c(-c4cc(N5CCC(OC6CCC(OC7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)ncn4)n[nH]c3cn2)CC1
• InChI: InChI=1S/C43H50FN9O6/c1-43(14-15-43)59-38-20-30-33(22-45-38)49-50-40(30)32-21-36(47-24-46-32)52-18-12-28(13-19-52)58-26-4-2-25(3-5-26)57-27-10-16-51(17-11-27)34-7-6-29-31(39(34)44)23-53(42(29)56)35-8-9-37(54)48-41(35)55/h6-7,20-22,24-28,35H,2-5,8-19,23H2,1H3,(H,49,50)(H,48,54,55)
• InChIKey: ZXGFAAHQXJBMPR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 168.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.93
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165137334) is 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(Oc2cc3c(-c4cc(N5CCC(OC6CCC(OC7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)ncn4)n[nH]c3cn2)CC1.

What is the InChIKey of 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZXGFAAHQXJBMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50FN9O6/c1-43(14-15-43)59-38-20-30-33(22-45-38)49-50-40(30)32-21-36(47-24-46-32)52-18-12-28(13-19-52)58-26-4-2-25(3-5-26)57-27-10-16-51(17-11-27)34-7-6-29-31(39(34)44)23-53(42(29)56)35-8-9-37(54)48-41(35)55/h6-7,20-22,24-28,35H,2-5,8-19,23H2,1H3,(H,49,50)(H,48,54,55).

What are the key properties of 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 807.93 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-6-[4-[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165137334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).