2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione

C40H38FN9O7 — CID 155281201

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione (PubChem CID 155281201) has the molecular formula C40H38FN9O7 and a molecular weight of 775.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 155281201
• Molecular Formula: C40H38FN9O7
• Molecular Weight: 775.80 g/mol
• Exact Mass: 775.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
• SMILES: COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCOCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1
• InChI: InChI=1S/C40H38FN9O7/c1-56-31-4-2-3-28(41)34(31)37-43-22-29-36(45-37)35(47-46-29)23-5-8-25(9-6-23)48-15-17-49(18-16-48)33(52)13-19-57-20-14-42-24-7-10-26-27(21-24)40(55)50(39(26)54)30-11-12-32(51)44-38(30)53/h2-10,21-22,30,42H,11-20H2,1H3,(H,46,47)(H,44,51,53)
• InChIKey: KHIKGGJWTIYYPL-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 192.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.80
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione (CID 155281201) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCOCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is KHIKGGJWTIYYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38FN9O7/c1-56-31-4-2-3-28(41)34(31)37-43-22-29-36(45-37)35(47-46-29)23-5-8-25(9-6-23)48-15-17-49(18-16-48)33(52)13-19-57-20-14-42-24-7-10-26-27(21-24)40(55)50(39(26)54)30-11-12-32(51)44-38(30)53/h2-10,21-22,30,42H,11-20H2,1H3,(H,46,47)(H,44,51,53).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 775.80 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 155281201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).