N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide

C46H49F2N11O6 — CID 134605636

About N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide (PubChem CID 134605636) has the molecular formula C46H49F2N11O6 and a molecular weight of 889.97 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide
• PubChem CID: 134605636
• Molecular Formula: C46H49F2N11O6
• Molecular Weight: 889.97 g/mol
• Exact Mass: 889.38
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C46H49F2N11O6/c1-26(2)58-27(3)51-42-31(47)21-29(22-35(42)58)41-32(48)24-50-46(55-41)53-36-15-13-28(23-49-36)25-56-17-19-57(20-18-56)39(62)12-7-5-4-6-11-37(60)52-33-10-8-9-30-40(33)45(65)59(44(30)64)34-14-16-38(61)54-43(34)63/h8-10,13,15,21-24,26,34H,4-7,11-12,14,16-20,25H2,1-3H3,(H,52,60)(H,54,61,63)(H,49,50,53,55)
• InChIKey: XXDJJWUONOJNQP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 204.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.97
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide (CID 134605636) is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide?

The InChIKey is XXDJJWUONOJNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N11O6/c1-26(2)58-27(3)51-42-31(47)21-29(22-35(42)58)41-32(48)24-50-46(55-41)53-36-15-13-28(23-49-36)25-56-17-19-57(20-18-56)39(62)12-7-5-4-6-11-37(60)52-33-10-8-9-30-40(33)45(65)59(44(30)64)34-14-16-38(61)54-43(34)63/h8-10,13,15,21-24,26,34H,4-7,11-12,14,16-20,25H2,1-3H3,(H,52,60)(H,54,61,63)(H,49,50,53,55).

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide has a molecular weight of 889.97 g/mol, XLogP of 5.82, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-8-[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]-8-oxooctanamide is sourced from PubChem (CID 134605636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).