N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide

C45H49F2N11O7 — CID 176855783

About N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide

N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide (PubChem CID 176855783) has the molecular formula C45H49F2N11O7 and a molecular weight of 893.95 g/mol. Its IUPAC name is N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide
• PubChem CID: 176855783
• Molecular Formula: C45H49F2N11O7
• Molecular Weight: 893.95 g/mol
• Exact Mass: 893.38
• IUPAC Name: N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@H](O)C5CCN(CC(=O)NCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C45H49F2N11O7/c1-24(2)57-25(3)52-40-30(46)19-28(20-34(40)57)39-31(47)22-51-45(55-39)53-35-9-7-27(21-50-35)41(61)26-11-15-56(16-12-26)23-37(60)49-14-18-65-17-13-48-32-6-4-5-29-38(32)44(64)58(43(29)63)33-8-10-36(59)54-42(33)62/h4-7,9,19-22,24,26,33,41,48,61H,8,10-18,23H2,1-3H3,(H,49,60)(H,54,59,62)(H,50,51,53,55)/t33?,41-/m1/s1
• InChIKey: FEFPMTVZSPJBLA-CCSJVDNISA-N
• XLogP: 4.19
• TPSA: 225.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.95
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide?

The IUPAC name of N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide (CID 176855783) is N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide?

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

What is the InChIKey of N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide?

The InChIKey is FEFPMTVZSPJBLA-CCSJVDNISA-N. The full InChI is InChI=1S/C45H49F2N11O7/c1-24(2)57-25(3)52-40-30(46)19-28(20-34(40)57)39-31(47)22-51-45(55-39)53-35-9-7-27(21-50-35)41(61)26-11-15-56(16-12-26)23-37(60)49-14-18-65-17-13-48-32-6-4-5-29-38(32)44(64)58(43(29)63)33-8-10-36(59)54-42(33)62/h4-7,9,19-22,24,26,33,41,48,61H,8,10-18,23H2,1-3H3,(H,49,60)(H,54,59,62)(H,50,51,53,55)/t33?,41-/m1/s1.

What are the key properties of N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide?

N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide has a molecular weight of 893.95 g/mol, XLogP of 4.19, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[(R)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-hydroxymethyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 176855783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).