2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C44H47F2N11O4 — CID 169054476

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 169054476) has the molecular formula C44H47F2N11O4 and a molecular weight of 831.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 169054476
• Molecular Formula: C44H47F2N11O4
• Molecular Weight: 831.93 g/mol
• Exact Mass: 831.38
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C44H47F2N11O4/c1-25(2)56-26(3)49-40-33(45)18-29(19-36(40)56)39-34(46)22-48-44(52-39)50-37-8-4-28(21-47-37)24-54-16-14-53(15-17-54)23-27-10-12-55(13-11-27)30-5-6-31-32(20-30)43(61)57(42(31)60)35-7-9-38(58)51-41(35)59/h4-6,8,18-22,25,27,35H,7,9-17,23-24H2,1-3H3,(H,51,58,59)(H,47,48,50,52)
• InChIKey: CKCXETXCNSTEKX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 161.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.93
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 169054476) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is CKCXETXCNSTEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N11O4/c1-25(2)56-26(3)49-40-33(45)18-29(19-36(40)56)39-34(46)22-48-44(52-39)50-37-8-4-28(21-47-37)24-54-16-14-53(15-17-54)23-27-10-12-55(13-11-27)30-5-6-31-32(20-30)43(61)57(42(31)60)35-7-9-38(58)51-41(35)59/h4-6,8,18-22,25,27,35H,7,9-17,23-24H2,1-3H3,(H,51,58,59)(H,47,48,50,52).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 831.93 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 169054476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).