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

C40H38FN9O6 — CID 155281345

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

2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione (PubChem CID 155281345) has the molecular formula C40H38FN9O6 and a molecular weight of 759.80 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
• PubChem CID: 155281345
• Molecular Formula: C40H38FN9O6
• Molecular Weight: 759.80 g/mol
• Exact Mass: 759.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
• SMILES: COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1
• InChI: InChI=1S/C40H38FN9O6/c1-56-30-9-5-7-26(41)34(30)37-43-22-28-36(45-37)35(47-46-28)23-11-13-24(14-12-23)48-18-20-49(21-19-48)32(52)10-2-3-17-42-27-8-4-6-25-33(27)40(55)50(39(25)54)29-15-16-31(51)44-38(29)53/h4-9,11-14,22,29,42H,2-3,10,15-21H2,1H3,(H,46,47)(H,44,51,53)
• InChIKey: ZPSYBELEMBVTPB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 182.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.80
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione (CID 155281345) is 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1.

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

The InChIKey is ZPSYBELEMBVTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38FN9O6/c1-56-30-9-5-7-26(41)34(30)37-43-22-28-36(45-37)35(47-46-28)23-11-13-24(14-12-23)48-18-20-49(21-19-48)32(52)10-2-3-17-42-27-8-4-6-25-33(27)40(55)50(39(25)54)29-15-16-31(51)44-38(29)53/h4-9,11-14,22,29,42H,2-3,10,15-21H2,1H3,(H,46,47)(H,44,51,53).

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

2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione has a molecular weight of 759.80 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[5-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 155281345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).