[(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate

C53H61F2N11O10 — CID 176855621

About [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate

[(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate (PubChem CID 176855621) has the molecular formula C53H61F2N11O10 and a molecular weight of 1050.13 g/mol. Its IUPAC name is [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate.

Molecular Properties

• Compound Name: [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate
• PubChem CID: 176855621
• Molecular Formula: C53H61F2N11O10
• Molecular Weight: 1050.13 g/mol
• Exact Mass: 1049.46
• IUPAC Name: [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](OC(=O)COCC(=O)C(C)(C)C)C5CCN(CC(=O)NCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C53H61F2N11O10/c1-29(2)65-30(3)60-47-35(54)22-33(23-39(47)65)46-36(55)25-59-52(63-46)61-41-12-10-32(24-58-41)48(76-44(70)28-75-27-40(67)53(4,5)6)31-14-18-64(19-15-31)26-43(69)57-17-21-74-20-16-56-37-9-7-8-34-45(37)51(73)66(50(34)72)38-11-13-42(68)62-49(38)71/h7-10,12,22-25,29,31,38,48,56H,11,13-21,26-28H2,1-6H3,(H,57,69)(H,62,68,71)(H,58,59,61,63)/t38?,48-/m1/s1
• InChIKey: WNKDNIBQPRMWEG-DTVLBWNOSA-N
• XLogP: 5.37
• TPSA: 258.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.13
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate?

The IUPAC name of [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate (CID 176855621) is [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate.

What is the SMILES notation for [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate?

The canonical SMILES for [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate is Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](OC(=O)COCC(=O)C(C)(C)C)C5CCN(CC(=O)NCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate?

The InChIKey is WNKDNIBQPRMWEG-DTVLBWNOSA-N. The full InChI is InChI=1S/C53H61F2N11O10/c1-29(2)65-30(3)60-47-35(54)22-33(23-39(47)65)46-36(55)25-59-52(63-46)61-41-12-10-32(24-58-41)48(76-44(70)28-75-27-40(67)53(4,5)6)31-14-18-64(19-15-31)26-43(69)57-17-21-74-20-16-56-37-9-7-8-34-45(37)51(73)66(50(34)72)38-11-13-42(68)62-49(38)71/h7-10,12,22-25,29,31,38,48,56H,11,13-21,26-28H2,1-6H3,(H,57,69)(H,62,68,71)(H,58,59,61,63)/t38?,48-/m1/s1.

What are the key properties of [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate?

[(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate has a molecular weight of 1050.13 g/mol, XLogP of 5.37, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl] 2-(3,3-dimethyl-2-oxobutoxy)acetate is sourced from PubChem (CID 176855621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).